Mrv1652309042000302D
23 23 0 0 0 0 999 V2000
9998.5856 9999.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.2996 9999.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.0136 9999.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7282 9999.6132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.0136 9998.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.1597 9998.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10001.4439 9999.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.728210000.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.7296 9999.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.159710001.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.1575 9999.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.4439 9998.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.8711 9999.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.5847 9999.6132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.172210000.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.3003 9999.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.997110000.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.158310000.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.443810000.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.4438 9999.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.1583 9999.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8728 9999.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.872810000.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 1 0 0 0
4 7 1 0 0 0 0
4 8 1 6 0 0 0
7 11 1 0 0 0 0
7 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 23 1 0 0 0 0
22 23 1 0 0 0 0
1 22 1 0 0 0 0
21 6 1 0 0 0 0
20 9 2 0 0 0 0
18 10 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001586
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)NC(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1
> <INCHI_KEY>
RQRINYISXYAZKL-RPDRRWSUSA-N
> <FORMULA>
C9H17N4O9P
> <MOLECULAR_WEIGHT>
356.2264
> <EXACT_MASS>
356.073314674
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
30.06072185432768
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.49
> <JCHEM_LOGP>
-4.512588078333334
> <ALOGPS_LOGS>
-2.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.513137596770021
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4921085022698914
> <JCHEM_PKA_STRONGEST_BASIC>
-2.743613426263205
> <JCHEM_POLAR_SURFACE_AREA>
223.7
> <JCHEM_REFRACTIVITY>
82.35749999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S)-5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21177
> <GENERIC_NAME>
5-Amino-6-(5'-phosphoribitylamino)uracil
$$$$