N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C14H19N5O5 — CID 174070194

IUPACN-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C[C@@]2(O)COC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H19N5O5/c1-7(2)11(21)17-13-16-10-9(12(22)18-13)15-6-19(10)4-14(23)5-24-3-8(14)20/h6-8,20,23H,3-5H2,1-2H3,(H2,16,17,18,21,22)/t8-,14+/m0/s1
InChIKeyXZUSQAYTROIIPJ-RMLUDKJBSA-N
MW337.34 g/mol
LogP-1.16
Rot. Bonds4

About N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 174070194) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID174070194
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC NameN-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C[C@@]2(O)COC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H19N5O5/c1-7(2)11(21)17-13-16-10-9(12(22)18-13)15-6-19(10)4-14(23)5-24-3-8(14)20/h6-8,20,23H,3-5H2,1-2H3,(H2,16,17,18,21,22)/t8-,14+/m0/s1
InChIKeyXZUSQAYTROIIPJ-RMLUDKJBSA-N
XLogP-1.16
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 174070194) is N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2C[C@@]2(O)COC[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is XZUSQAYTROIIPJ-RMLUDKJBSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-7(2)11(21)17-13-16-10-9(12(22)18-13)15-6-19(10)4-14(23)5-24-3-8(14)20/h6-8,20,23H,3-5H2,1-2H3,(H2,16,17,18,21,22)/t8-,14+/m0/s1.
What are the key properties of N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 337.34 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[[(3R,4S)-3,4-dihydroxyoxolan-3-yl]methyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 174070194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).