(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol

C30H29N5O4 — CID 21338227

IUPAC(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c1-38-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)34-28-27-29(32-18-31-28)35(19-33-27)26-16-24(37)25(17-36)39-26/h2-15,18-19,24-26,36-37H,16-17H2,1H3,(H,31,32,34)/t24-,25-,26+/m0/s1
InChIKeyMRVSQBLEOUUZLR-KKUQBAQOSA-N
MW523.59 g/mol
LogP3.88
Rot. Bonds8

About (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol

(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol (PubChem CID 21338227) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
PubChem CID21338227
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c1-38-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)34-28-27-29(32-18-31-28)35(19-33-27)26-16-24(37)25(17-36)39-26/h2-15,18-19,24-26,36-37H,16-17H2,1H3,(H,31,32,34)/t24-,25-,26+/m0/s1
InChIKeyMRVSQBLEOUUZLR-KKUQBAQOSA-N
XLogP3.88
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol (CID 21338227) is (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol is COc1ccc(C(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol?
The InChIKey is MRVSQBLEOUUZLR-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-38-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)34-28-27-29(32-18-31-28)35(19-33-27)26-16-24(37)25(17-36)39-26/h2-15,18-19,24-26,36-37H,16-17H2,1H3,(H,31,32,34)/t24-,25-,26+/m0/s1.
What are the key properties of (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol?
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol has a molecular weight of 523.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 21338227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).