[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate

C27H26N4O7 — CID 15115706

IUPAC[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C27H26N4O7/c1-35-26-22-25(28-15-29-26)31(16-30-22)27-23(34)24(38-21(33)13-18-10-6-3-7-11-18)19(37-27)14-36-20(32)12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,27,34H,12-14H2,1H3/t19-,23+,24-,27-/m1/s1
InChIKeyGFZLXVLFKCXAQO-LZCPXLSCSA-N
MW518.53 g/mol
LogP2.03
Rot. Bonds9

About [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate

[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate (PubChem CID 15115706) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
PubChem CID15115706
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Name[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C27H26N4O7/c1-35-26-22-25(28-15-29-26)31(16-30-22)27-23(34)24(38-21(33)13-18-10-6-3-7-11-18)19(37-27)14-36-20(32)12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,27,34H,12-14H2,1H3/t19-,23+,24-,27-/m1/s1
InChIKeyGFZLXVLFKCXAQO-LZCPXLSCSA-N
XLogP2.03
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate with MolForge

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Related Compounds

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adenosine-derived inhibitor (Grp78), 4
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CID 15036668
3-(4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid ethyl ester
CID 15690122
(4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-acetic acid ethyl ester
CID 15690131
2-amino-N-[(2S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
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CID 20696356
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate (CID 15115706) is [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is GFZLXVLFKCXAQO-LZCPXLSCSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-35-26-22-25(28-15-29-26)31(16-30-22)27-23(34)24(38-21(33)13-18-10-6-3-7-11-18)19(37-27)14-36-20(32)12-17-8-4-2-5-9-17/h2-11,15-16,19,23-24,27,34H,12-14H2,1H3/t19-,23+,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 518.53 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 15115706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).