(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C16H28N6O3 — CID 150838188

IUPAC(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCCNC1(N)N=CN=C2C1=NCN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H28N6O3/c1-2-3-4-5-6-20-16(17)14-15(18-9-21-16)22(10-19-14)13-7-11(24)12(8-23)25-13/h9,11-13,20,23-24H,2-8,10,17H2,1H3/t11-,12+,13+,16?/m0/s1
InChIKeyKNKRSUPDHTUOIW-NXBSNPICSA-N
MW352.44 g/mol
LogP-0.61
Rot. Bonds8

About (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 150838188) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID150838188
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Name(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCCNC1(N)N=CN=C2C1=NCN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H28N6O3/c1-2-3-4-5-6-20-16(17)14-15(18-9-21-16)22(10-19-14)13-7-11(24)12(8-23)25-13/h9,11-13,20,23-24H,2-8,10,17H2,1H3/t11-,12+,13+,16?/m0/s1
InChIKeyKNKRSUPDHTUOIW-NXBSNPICSA-N
XLogP-0.61
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 150838188) is (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is CCCCCCNC1(N)N=CN=C2C1=NCN2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KNKRSUPDHTUOIW-NXBSNPICSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-2-3-4-5-6-20-16(17)14-15(18-9-21-16)22(10-19-14)13-7-11(24)12(8-23)25-13/h9,11-13,20,23-24H,2-8,10,17H2,1H3/t11-,12+,13+,16?/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 352.44 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-amino-6-(hexylamino)-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 150838188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).