2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one

C25H23N6O2P — CID 166788856

IUPAC2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
SMILESNc1nc2c(nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C25H23N6O2P/c26-24-28-22-21(23(33)29-24)27-25(31(22)16-17-32)30-34(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H,16-17H2,(H3,26,28,29,33)
InChIKeyAVEWTJSDFXSMKQ-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.50
Rot. Bonds6

About 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one

2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one (PubChem CID 166788856) has the molecular formula C25H23N6O2P and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
PubChem CID166788856
Molecular FormulaC25H23N6O2P
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
SMILESNc1nc2c(nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C25H23N6O2P/c26-24-28-22-21(23(33)29-24)27-25(31(22)16-17-32)30-34(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H,16-17H2,(H3,26,28,29,33)
InChIKeyAVEWTJSDFXSMKQ-UHFFFAOYSA-N
XLogP2.50
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788906
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
2-amino-8-ethyl-4,7-dioxo-3H-pteridine-6-carboxylic acid
CID 135436104
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one (CID 166788856) is 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one is Nc1nc2c(nc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)n2CCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one?
The InChIKey is AVEWTJSDFXSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N6O2P/c26-24-28-22-21(23(33)29-24)27-25(31(22)16-17-32)30-34(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H,16-17H2,(H3,26,28,29,33).
What are the key properties of 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one?
2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one has a molecular weight of 470.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one is sourced from PubChem (CID 166788856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).