3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid

C20H23N12O12P — CID 173189366

IUPAC3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
SMILESO=P(O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C10H12N4O5.C5H4N4O2.C5H4N4O.H3O4P/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;10-4-2-3(7-1-6-2)8-5(11)9-4;10-5-3-4(7-1-6-3)8-2-9-5;1-5(2,3)4/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);1H,(H3,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);(H3,1,2,3,4)/t4-,6-,7-,10-;;;/m1.../s1
InChIKeyBETYGIJAJUSABA-MSQVLRTGSA-N
MW654.45 g/mol
LogP-4.61
Rot. Bonds2

About 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid

3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid (PubChem CID 173189366) has the molecular formula C20H23N12O12P and a molecular weight of 654.45 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
PubChem CID173189366
Molecular FormulaC20H23N12O12P
Molecular Weight654.45 g/mol
Exact Mass654.13
IUPAC Name3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
SMILESO=P(O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C10H12N4O5.C5H4N4O2.C5H4N4O.H3O4P/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;10-4-2-3(7-1-6-2)8-5(11)9-4;10-5-3-4(7-1-6-3)8-2-9-5;1-5(2,3)4/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);1H,(H3,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);(H3,1,2,3,4)/t4-,6-,7-,10-;;;/m1.../s1
InChIKeyBETYGIJAJUSABA-MSQVLRTGSA-N
XLogP-4.61
TPSA380.08 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 5-4.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid with MolForge

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Related Compounds

9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172838273
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purin-6-amine
CID 141053118
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
CID 135449285
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The IUPAC name of 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid (CID 173189366) is 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid is O=P(O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
The InChIKey is BETYGIJAJUSABA-MSQVLRTGSA-N. The full InChI is InChI=1S/C10H12N4O5.C5H4N4O2.C5H4N4O.H3O4P/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;10-4-2-3(7-1-6-2)8-5(11)9-4;10-5-3-4(7-1-6-3)8-2-9-5;1-5(2,3)4/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);1H,(H3,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);(H3,1,2,3,4)/t4-,6-,7-,10-;;;/m1.../s1.
What are the key properties of 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid?
3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid has a molecular weight of 654.45 g/mol, XLogP of -4.61, 2 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;1,7-dihydropurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid is sourced from PubChem (CID 173189366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).