Mrv0541 02241203542D
37 39 0 0 0 0 999 V2000
7.1889 -14.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9426 -13.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2751 -14.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4946 -14.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0821 -15.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 -15.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 -15.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -15.8456 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 -15.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 -16.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 -16.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 -13.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -13.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3151 -14.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8000 -15.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6205 -14.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -15.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9304 -15.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8504 -16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1853 -16.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5179 -16.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0658 -16.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4528 -16.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8943 -17.4624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4153 -14.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1604 -14.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2403 -14.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8278 -13.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4953 -14.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2799 -13.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7252 -15.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8278 -12.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5423 -12.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5423 -11.6164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.3673 -11.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7173 -11.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5423 -10.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
7 8 1 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
14 4 1 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
18 17 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
21 20 2 0 0 0 0
16 17 1 0 0 0 0
22 19 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
18 25 1 0 0 0 0
30 29 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 32 1 0 0 0 0
35 34 2 0 0 0 0
36 34 1 0 0 0 0
37 34 1 0 0 0 0
33 34 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000837
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)
> <INCHI_KEY>
QOUSHGMTBIIAHR-UHFFFAOYSA-N
> <FORMULA>
C15H25N5O15P2
> <MOLECULAR_WEIGHT>
577.331
> <EXACT_MASS>
577.082238179
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
48.55741570038552
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid
> <ALOGPS_LOGP>
-1.76
> <JCHEM_LOGP>
-5.499596393332747
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.6873312196662251
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332
> <JCHEM_PKA_STRONGEST_BASIC>
6.74616566724401
> <JCHEM_POLAR_SURFACE_AREA>
318.20000000000005
> <JCHEM_REFRACTIVITY>
114.57389999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB12277
> <GENERIC_NAME>
PhosphoribosylformiminoAICAR-phosphate
$$$$