(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C27H31N5O4 — CID 23846568

IUPAC(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H31N5O4/c33-15-21-23(34)24(35)27(36-21)32-17-31-22-25(29-16-30-26(22)32)28-14-8-7-13-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,16-17,20-21,23-24,27,33-35H,7-8,13-15H2,(H,28,29,30)/t21-,23-,24+,27-/m1/s1
InChIKeyHVBSBIIYYXQMFP-GJGGBTFWSA-N
MW489.58 g/mol
LogP2.85
Rot. Bonds10

About (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 23846568) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID23846568
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H31N5O4/c33-15-21-23(34)24(35)27(36-21)32-17-31-22-25(29-16-30-26(22)32)28-14-8-7-13-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,16-17,20-21,23-24,27,33-35H,7-8,13-15H2,(H,28,29,30)/t21-,23-,24+,27-/m1/s1
InChIKeyHVBSBIIYYXQMFP-GJGGBTFWSA-N
XLogP2.85
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
(2S)-6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 102126269
(2R,3S,4R,5R)-4-amino-5-[6-(benzhydrylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 11133806

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 23846568) is (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HVBSBIIYYXQMFP-GJGGBTFWSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-15-21-23(34)24(35)27(36-21)32-17-31-22-25(29-16-30-26(22)32)28-14-8-7-13-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,16-17,20-21,23-24,27,33-35H,7-8,13-15H2,(H,28,29,30)/t21-,23-,24+,27-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 489.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 23846568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).