[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate

C18H25N5O6 — CID 135896450

IUPAC[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26)/t10-,11+,12-/m0/s1
InChIKeyYGXHUYJWEQYFFW-TUAOUCFPSA-N
MW407.43 g/mol
LogP0.56
Rot. Bonds6

About [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate

[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 135896450) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
PubChem CID135896450
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Name[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26)/t10-,11+,12-/m0/s1
InChIKeyYGXHUYJWEQYFFW-TUAOUCFPSA-N
XLogP0.56
TPSA148.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate (CID 135896450) is [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(=O)C(C)C)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate?
The InChIKey is YGXHUYJWEQYFFW-TUAOUCFPSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26)/t10-,11+,12-/m0/s1.
What are the key properties of [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate?
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 407.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 135896450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).