[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate

C30H33N5O8 — CID 174006300

IUPAC[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
SMILESCCCCc1ccc(OCC(=O)Nc2nc3c(ncn3[C@H]3C[C@@H](OC(=O)COc4ccccc4)C(CO)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C30H33N5O8/c1-2-3-7-19-10-12-21(13-11-19)40-16-24(37)32-30-33-28-27(29(39)34-30)31-18-35(28)25-14-22(23(15-36)42-25)43-26(38)17-41-20-8-5-4-6-9-20/h4-6,8-13,18,22-23,25,36H,2-3,7,14-17H2,1H3,(H2,32,33,34,37,39)/t22-,23?,25-/m1/s1
InChIKeyJJLFBSNOHIQPIF-VJBIEYCASA-N
MW591.62 g/mol
LogP2.75
Rot. Bonds13

About [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate

[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate (PubChem CID 174006300) has the molecular formula C30H33N5O8 and a molecular weight of 591.62 g/mol. Its IUPAC name is [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
PubChem CID174006300
Molecular FormulaC30H33N5O8
Molecular Weight591.62 g/mol
Exact Mass591.23
IUPAC Name[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
SMILESCCCCc1ccc(OCC(=O)Nc2nc3c(ncn3[C@H]3C[C@@H](OC(=O)COc4ccccc4)C(CO)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C30H33N5O8/c1-2-3-7-19-10-12-21(13-11-19)40-16-24(37)32-30-33-28-27(29(39)34-30)31-18-35(28)25-14-22(23(15-36)42-25)43-26(38)17-41-20-8-5-4-6-9-20/h4-6,8-13,18,22-23,25,36H,2-3,7,14-17H2,1H3,(H2,32,33,34,37,39)/t22-,23?,25-/m1/s1
InChIKeyJJLFBSNOHIQPIF-VJBIEYCASA-N
XLogP2.75
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863
N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 137161132
[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 136610380
N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 135407898
[2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 159118166
[[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid
CID 135509770
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
(E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 135508142
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
[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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate?
The IUPAC name of [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate (CID 174006300) is [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate.
What is the SMILES notation for [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate?
The canonical SMILES for [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate is CCCCc1ccc(OCC(=O)Nc2nc3c(ncn3[C@H]3C[C@@H](OC(=O)COc4ccccc4)C(CO)O3)c(=O)[nH]2)cc1.
What is the InChIKey of [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate?
The InChIKey is JJLFBSNOHIQPIF-VJBIEYCASA-N. The full InChI is InChI=1S/C30H33N5O8/c1-2-3-7-19-10-12-21(13-11-19)40-16-24(37)32-30-33-28-27(29(39)34-30)31-18-35(28)25-14-22(23(15-36)42-25)43-26(38)17-41-20-8-5-4-6-9-20/h4-6,8-13,18,22-23,25,36H,2-3,7,14-17H2,1H3,(H2,32,33,34,37,39)/t22-,23?,25-/m1/s1.
What are the key properties of [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate?
[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate has a molecular weight of 591.62 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate is sourced from PubChem (CID 174006300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).