[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate

C19H25N5O7 — CID 135401504

IUPAC[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C19H25N5O7/c1-9(2)17(28)22-19-21-16-15(18(29)23-19)20-8-24(16)13-6-11(26)12(31-13)7-30-14(27)5-4-10(3)25/h8-9,11-13,26H,4-7H2,1-3H3,(H2,21,22,23,28,29)/t11-,12+,13-/m0/s1
InChIKeyXBNNUTLRSIKLMD-XQQFMLRXSA-N
MW435.44 g/mol
LogP0.27
Rot. Bonds8

About [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 135401504) has the molecular formula C19H25N5O7 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
PubChem CID135401504
Molecular FormulaC19H25N5O7
Molecular Weight435.44 g/mol
Exact Mass435.18
IUPAC Name[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C19H25N5O7/c1-9(2)17(28)22-19-21-16-15(18(29)23-19)20-8-24(16)13-6-11(26)12(31-13)7-30-14(27)5-4-10(3)25/h8-9,11-13,26H,4-7H2,1-3H3,(H2,21,22,23,28,29)/t11-,12+,13-/m0/s1
InChIKeyXBNNUTLRSIKLMD-XQQFMLRXSA-N
XLogP0.27
TPSA165.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 136898123
[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 135533323
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(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
[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
CID 144647875
[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 161201898
[(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
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate (CID 135401504) is [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?
The InChIKey is XBNNUTLRSIKLMD-XQQFMLRXSA-N. The full InChI is InChI=1S/C19H25N5O7/c1-9(2)17(28)22-19-21-16-15(18(29)23-19)20-8-24(16)13-6-11(26)12(31-13)7-30-14(27)5-4-10(3)25/h8-9,11-13,26H,4-7H2,1-3H3,(H2,21,22,23,28,29)/t11-,12+,13-/m0/s1.
What are the key properties of [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 435.44 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 135401504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).