[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate

C29H29N5O9 — CID 135610475

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4)nc32)cc1
InChIInChI=1S/C29H29N5O9/c1-16(35)40-14-21-23(42-17(2)36)24(41-13-18-9-11-20(39-3)12-10-18)28(43-21)34-15-30-22-25(34)31-29(33-27(22)38)32-26(37)19-7-5-4-6-8-19/h4-12,15,21,23-24,28H,13-14H2,1-3H3,(H2,31,32,33,37,38)/t21-,23-,24-,28-/m1/s1
InChIKeyXFVVMSFLEIJCPA-WBMMKZCBSA-N
MW591.58 g/mol
LogP2.36
Rot. Bonds10

About [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate (PubChem CID 135610475) has the molecular formula C29H29N5O9 and a molecular weight of 591.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
PubChem CID135610475
Molecular FormulaC29H29N5O9
Molecular Weight591.58 g/mol
Exact Mass591.20
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4)nc32)cc1
InChIInChI=1S/C29H29N5O9/c1-16(35)40-14-21-23(42-17(2)36)24(41-13-18-9-11-20(39-3)12-10-18)28(43-21)34-15-30-22-25(34)31-29(33-27(22)38)32-26(37)19-7-5-4-6-8-19/h4-12,15,21,23-24,28H,13-14H2,1-3H3,(H2,31,32,33,37,38)/t21-,23-,24-,28-/m1/s1
InChIKeyXFVVMSFLEIJCPA-WBMMKZCBSA-N
XLogP2.36
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-[(4-methoxyphenyl)methylamino]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 136229702
azane;[4-[[(4-hexadecoxycarbonyloxyphenyl)methoxy-[hydroxy-[hydroxy-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] pentanoate
CID 156017898
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl benzoate
CID 659084
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[4-(3-morpholin-4-ylpropoxy)phenyl]methylamino]methyl]oxolan-2-yl]-1H-purin-6-one
CID 136026611
[(2R,3S,4R,5R)-5-[2-amino-7-[(3-methoxyphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168057
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 136504282
5'-O-DMT-rI
CID 135497173
2'-Methylanthraniloyl guanosine cyclic monophosphate
CID 136144567
[(2R,3S,4R,5R)-3-acetyloxy-4-fluoro-3,4-dimethyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136199882
[(2R,3S,4R,5S)-3-acetyloxy-4-fluoro-3,4-dimethyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136199915
2',3'-O-p-Anisylideneguanosine
CID 135665264
2'-deoxy-N-(2-methyl-1-oxopropyl)guanosine 3'-benzoate
CID 135445740

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate (CID 135610475) is [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate is COc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4)nc32)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate?
The InChIKey is XFVVMSFLEIJCPA-WBMMKZCBSA-N. The full InChI is InChI=1S/C29H29N5O9/c1-16(35)40-14-21-23(42-17(2)36)24(41-13-18-9-11-20(39-3)12-10-18)28(43-21)34-15-30-22-25(34)31-29(33-27(22)38)32-26(37)19-7-5-4-6-8-19/h4-12,15,21,23-24,28H,13-14H2,1-3H3,(H2,31,32,33,37,38)/t21-,23-,24-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate has a molecular weight of 591.58 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135610475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).