[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate

C27H37N5O7 — CID 50902466

IUPAC[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H37N5O7/c1-4-5-6-7-8-9-21(33)38-14-20-23(34)24(35)27(39-20)32-16-31-22-25(29-15-30-26(22)32)28-13-17-10-11-18(36-2)19(12-17)37-3/h10-12,15-16,20,23-24,27,34-35H,4-9,13-14H2,1-3H3,(H,28,29,30)/t20-,23-,24-,27-/m1/s1
InChIKeyXCMGMLBFZFLTRC-ZCIWVVNKSA-N
MW543.62 g/mol
LogP2.98
Rot. Bonds14

About [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate

[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate (PubChem CID 50902466) has the molecular formula C27H37N5O7 and a molecular weight of 543.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
PubChem CID50902466
Molecular FormulaC27H37N5O7
Molecular Weight543.62 g/mol
Exact Mass543.27
IUPAC Name[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H37N5O7/c1-4-5-6-7-8-9-21(33)38-14-20-23(34)24(35)27(39-20)32-16-31-22-25(29-15-30-26(22)32)28-13-17-10-11-18(36-2)19(12-17)37-3/h10-12,15-16,20,23-24,27,34-35H,4-9,13-14H2,1-3H3,(H,28,29,30)/t20-,23-,24-,27-/m1/s1
InChIKeyXCMGMLBFZFLTRC-ZCIWVVNKSA-N
XLogP2.98
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate 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

[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
[4-[[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2-methoxyphenyl] butanoate
CID 89412794
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 14481575
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 50902646
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[3,4-dihydroxy-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-2-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 75988728
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate (CID 50902466) is [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The InChIKey is XCMGMLBFZFLTRC-ZCIWVVNKSA-N. The full InChI is InChI=1S/C27H37N5O7/c1-4-5-6-7-8-9-21(33)38-14-20-23(34)24(35)27(39-20)32-16-31-22-25(29-15-30-26(22)32)28-13-17-10-11-18(36-2)19(12-17)37-3/h10-12,15-16,20,23-24,27,34-35H,4-9,13-14H2,1-3H3,(H,28,29,30)/t20-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate has a molecular weight of 543.62 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 50902466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).