(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol

C13H19N5O6 — CID 58940512

IUPAC(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O6/c1-23-10-9(22)8(21)7(20)5(2-19)24-13(10)18-4-17-6-11(14)15-3-16-12(6)18/h3-5,7-10,13,19-22H,2H2,1H3,(H2,14,15,16)/t5-,7-,8+,9-,10-,13-/m1/s1
InChIKeyDCZKYERGHLUVJG-OAARPBPWSA-N
MW341.32 g/mol
LogP-2.60
Rot. Bonds3

About (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol

(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol (PubChem CID 58940512) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
PubChem CID58940512
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
SMILESCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O6/c1-23-10-9(22)8(21)7(20)5(2-19)24-13(10)18-4-17-6-11(14)15-3-16-12(6)18/h3-5,7-10,13,19-22H,2H2,1H3,(H2,14,15,16)/t5-,7-,8+,9-,10-,13-/m1/s1
InChIKeyDCZKYERGHLUVJG-OAARPBPWSA-N
XLogP-2.60
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol (CID 58940512) is (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol is CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol?
The InChIKey is DCZKYERGHLUVJG-OAARPBPWSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-23-10-9(22)8(21)7(20)5(2-19)24-13(10)18-4-17-6-11(14)15-3-16-12(6)18/h3-5,7-10,13,19-22H,2H2,1H3,(H2,14,15,16)/t5-,7-,8+,9-,10-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol?
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol has a molecular weight of 341.32 g/mol, XLogP of -2.60, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol is sourced from PubChem (CID 58940512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).