2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

C22H29N5O19 — CID 158428578

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESNc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H13N5O5.2C6H8O7/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-,4+,5+;;/m0../s1
InChIKeyHBJGLNZSPJETLY-GBQQWJQBSA-N
MW667.49 g/mol
LogP-4.86
Rot. Bonds12

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 158428578) has the molecular formula C22H29N5O19 and a molecular weight of 667.49 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID158428578
Molecular FormulaC22H29N5O19
Molecular Weight667.49 g/mol
Exact Mass667.15
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESNc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H13N5O5.2C6H8O7/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-,4+,5+;;/m0../s1
InChIKeyHBJGLNZSPJETLY-GBQQWJQBSA-N
XLogP-4.86
TPSA423.51 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.49
LogP ≤ 5-4.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
5-[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyamino]-4-oxopentanoic acid
CID 136654875
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 158428578) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is HBJGLNZSPJETLY-GBQQWJQBSA-N. The full InChI is InChI=1S/C10H13N5O5.2C6H8O7/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t3-,4+,5+;;/m0../s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 667.49 g/mol, XLogP of -4.86, 12 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 158428578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).