N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C14H18IN5O4 — CID 136675416

IUPACN-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1
InChIInChI=1S/C14H18IN5O4/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(21)8(4-15)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8+,9+/m0/s1
InChIKeyCHVWGBZGQUIOCT-DJLDLDEBSA-N
MW447.23 g/mol
LogP0.80
Rot. Bonds4

About N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 136675416) has the molecular formula C14H18IN5O4 and a molecular weight of 447.23 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID136675416
Molecular FormulaC14H18IN5O4
Molecular Weight447.23 g/mol
Exact Mass447.04
IUPAC NameN-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1
InChIInChI=1S/C14H18IN5O4/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(21)8(4-15)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8+,9+/m0/s1
InChIKeyCHVWGBZGQUIOCT-DJLDLDEBSA-N
XLogP0.80
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
[(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
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(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-[(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-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
S-[[(3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-ylidene]methyl] ethanethioate
CID 135976729

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 136675416) is N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CI)O2)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is CHVWGBZGQUIOCT-DJLDLDEBSA-N. The full InChI is InChI=1S/C14H18IN5O4/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(21)8(4-15)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8+,9+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 447.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136675416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).