N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide

C20H30N5O8P — CID 135903184

IUPACN-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CC(C)C)nc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C20H30N5O8P/c1-5-31-34(30,32-6-2)8-7-12-15(27)16(28)19(33-12)25-10-21-14-17(25)23-20(24-18(14)29)22-13(26)9-11(3)4/h7-8,10-12,15-16,19,27-28H,5-6,9H2,1-4H3,(H2,22,23,24,26,29)/b8-7+/t12-,15-,16-,19-/m1/s1
InChIKeyIWUTZJGPJOXIGH-ZAFYVNJGSA-N
MW499.46 g/mol
LogP1.50
Rot. Bonds10

About N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide

N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide (PubChem CID 135903184) has the molecular formula C20H30N5O8P and a molecular weight of 499.46 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
PubChem CID135903184
Molecular FormulaC20H30N5O8P
Molecular Weight499.46 g/mol
Exact Mass499.18
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CC(C)C)nc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C20H30N5O8P/c1-5-31-34(30,32-6-2)8-7-12-15(27)16(28)19(33-12)25-10-21-14-17(25)23-20(24-18(14)29)22-13(26)9-11(3)4/h7-8,10-12,15-16,19,27-28H,5-6,9H2,1-4H3,(H2,22,23,24,26,29)/b8-7+/t12-,15-,16-,19-/m1/s1
InChIKeyIWUTZJGPJOXIGH-ZAFYVNJGSA-N
XLogP1.50
TPSA177.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
CID 136648445
[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135508811
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135965718
N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 146242239
[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
CID 158920559
[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 170196828
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide (CID 135903184) is N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide is CCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CC(C)C)nc32)[C@H](O)[C@@H]1O)OCC.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide?
The InChIKey is IWUTZJGPJOXIGH-ZAFYVNJGSA-N. The full InChI is InChI=1S/C20H30N5O8P/c1-5-31-34(30,32-6-2)8-7-12-15(27)16(28)19(33-12)25-10-21-14-17(25)23-20(24-18(14)29)22-13(26)9-11(3)4/h7-8,10-12,15-16,19,27-28H,5-6,9H2,1-4H3,(H2,22,23,24,26,29)/b8-7+/t12-,15-,16-,19-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide?
N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide has a molecular weight of 499.46 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 135903184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).