N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C14H19N5O4 — CID 140564436

IUPACN-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILES[2H]CC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C14H19N5O4/c1-6(2)12(21)17-14-16-11-10(13(22)18-14)15-5-19(11)9-4-8(20)7(3)23-9/h5-9,20H,4H2,1-3H3,(H2,16,17,18,21,22)/t7?,8-,9?/m0/s1/i3D
InChIKeyQFBLMHGTOAOKKM-VONZQCORSA-N
MW322.34 g/mol
LogP0.38
Rot. Bonds4

About N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 140564436) has the molecular formula C14H19N5O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID140564436
Molecular FormulaC14H19N5O4
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC NameN-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILES[2H]CC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C14H19N5O4/c1-6(2)12(21)17-14-16-11-10(13(22)18-14)15-5-19(11)9-4-8(20)7(3)23-9/h5-9,20H,4H2,1-3H3,(H2,16,17,18,21,22)/t7?,8-,9?/m0/s1/i3D
InChIKeyQFBLMHGTOAOKKM-VONZQCORSA-N
XLogP0.38
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(4S,5S)-4-amino-5-(deuteriomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(4S,5R)-4-azido-5-(deuteriomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;bis(tritiooxymethane)
CID 159375739
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)
CID 159407135
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
CID 162087758
S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate
CID 135976729
[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate
CID 177497137
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 140564436) is N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [2H]CC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O.
What is the InChIKey of N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is QFBLMHGTOAOKKM-VONZQCORSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-6(2)12(21)17-14-16-11-10(13(22)18-14)15-5-19(11)9-4-8(20)7(3)23-9/h5-9,20H,4H2,1-3H3,(H2,16,17,18,21,22)/t7?,8-,9?/m0/s1/i3D.
What are the key properties of N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 322.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).