(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H25N5O4 — CID 70812240

IUPAC(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m0/s1
InChIKeyJHIMHVBCQIZHLQ-GQQRLTBFSA-N
MW351.41 g/mol
LogP0.14
Rot. Bonds7

About (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70812240) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70812240
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m0/s1
InChIKeyJHIMHVBCQIZHLQ-GQQRLTBFSA-N
XLogP0.14
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 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

(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134157462
(2R,3R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10020720
(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87390993
(2R,5R)-2-[6-amino-2-(2-hexylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850626
(2R,3R,4S,5R)-2-[6-amino-2-(2-hexylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850625
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 70812240) is (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JHIMHVBCQIZHLQ-GQQRLTBFSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m0/s1.
What are the key properties of (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 351.41 g/mol, XLogP of 0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70812240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).