(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

C15H23N5O3 — CID 512596

IUPAC(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H23N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1
InChIKeyOFCKBRJOPJLUBE-HOSYDEDBSA-N
MW321.38 g/mol
LogP0.78
Rot. Bonds6

About (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 512596) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID512596
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H23N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1
InChIKeyOFCKBRJOPJLUBE-HOSYDEDBSA-N
XLogP0.78
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89283247
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
CID 139184636
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2S,3R,5S)-5-(8-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921648
(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584459
(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 512596) is (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is CCCCCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OFCKBRJOPJLUBE-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 321.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 512596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).