(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H23N5O4 — CID 134157462

IUPAC(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3O)c2n1
InChIInChI=1S/C16H23N5O4/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/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5+/t9-,12-,13?,16-/m1/s1
InChIKeyCGSZRCYBQDADPV-USEIOBHPSA-N
MW349.39 g/mol
LogP0.22
Rot. Bonds6

About (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 134157462) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID134157462
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3O)c2n1
InChIInChI=1S/C16H23N5O4/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/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5+/t9-,12-,13?,16-/m1/s1
InChIKeyCGSZRCYBQDADPV-USEIOBHPSA-N
XLogP0.22
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.22
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,3R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10020720
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-pentylidenehydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11726345
(2R,3S,5R)-2-(6-amino-2-ethenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166057536
(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,3R,4S,5R)-2-[6-amino-2-(2-hexylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850625
(2R,5R)-2-[6-amino-2-(2-hexylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850626
(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70812240
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
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 134157462) is (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3O)c2n1.
What is the InChIKey of (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CGSZRCYBQDADPV-USEIOBHPSA-N. The full InChI is InChI=1S/C16H23N5O4/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/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5+/t9-,12-,13?,16-/m1/s1.
What are the key properties of (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 349.39 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 134157462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).