[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate

C16H21N8O8P — CID 162821723

IUPAC[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OC(=O)C(N)Cc2cnc[nH]2)C1O
InChIInChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29)
InChIKeyRFYALXSQLZNRJP-UHFFFAOYSA-N
MW484.37 g/mol
LogP-2.02
Rot. Bonds8

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 162821723) has the molecular formula C16H21N8O8P and a molecular weight of 484.37 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID162821723
Molecular FormulaC16H21N8O8P
Molecular Weight484.37 g/mol
Exact Mass484.12
IUPAC Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OC(=O)C(N)Cc2cnc[nH]2)C1O
InChIInChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29)
InChIKeyRFYALXSQLZNRJP-UHFFFAOYSA-N
XLogP-2.02
TPSA246.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.37
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 131877550
CID 131877550
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
CID 87536739
CID 87536739
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;7H-purin-6-amine
CID 69402393
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;morpholine
CID 158757037
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 176592701

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 162821723) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate is Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OC(=O)C(N)Cc2cnc[nH]2)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is RFYALXSQLZNRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29).
What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate?
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 484.37 g/mol, XLogP of -2.02, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 162821723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).