(1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol

C39H36ClN5O4 — CID 87964231

About (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol

(1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol (PubChem CID 87964231) has the molecular formula C39H36ClN5O4 and a molecular weight of 674.20 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol
• PubChem CID: 87964231
• Molecular Formula: C39H36ClN5O4
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.25
• IUPAC Name: (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol
• SMILES: C=C1[C@@H](COCc2ccccc2)[C@H](OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H](O)[C@H]1n1cnc2c(Cl)nc(N)nc21
• InChI: InChI=1S/C39H36ClN5O4/c1-25-31(23-48-22-26-12-6-3-7-13-26)35(34(46)33(25)45-24-42-32-36(40)43-38(41)44-37(32)45)49-39(27-14-8-4-9-15-27,28-16-10-5-11-17-28)29-18-20-30(47-2)21-19-29/h3-21,24,31,33-35,46H,1,22-23H2,2H3,(H2,41,43,44)/t31-,33+,34-,35+/m1/s1
• InChIKey: SGPRVMOPWPWXEF-QFGDGPJGSA-N
• XLogP: 6.75
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol?

The IUPAC name of (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol (CID 87964231) is (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol.

What is the SMILES notation for (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol?

The canonical SMILES for (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol is C=C1[C@@H](COCc2ccccc2)[C@H](OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H](O)[C@H]1n1cnc2c(Cl)nc(N)nc21.

What is the InChIKey of (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol?

The InChIKey is SGPRVMOPWPWXEF-QFGDGPJGSA-N. The full InChI is InChI=1S/C39H36ClN5O4/c1-25-31(23-48-22-26-12-6-3-7-13-26)35(34(46)33(25)45-24-42-32-36(40)43-38(41)44-37(32)45)49-39(27-14-8-4-9-15-27,28-16-10-5-11-17-28)29-18-20-30(47-2)21-19-29/h3-21,24,31,33-35,46H,1,22-23H2,2H3,(H2,41,43,44)/t31-,33+,34-,35+/m1/s1.

What are the key properties of (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol?

(1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol has a molecular weight of 674.20 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 87964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).