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

C12H18N6O5 — CID 58940460

IUPAC(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1nc(N)c2ncn([C@H]3C[C@H](O)C(O)[C@@H](O)C(CO)O3)c2n1
InChIInChI=1S/C12H18N6O5/c13-10-7-11(17-12(14)16-10)18(3-15-7)6-1-4(20)8(21)9(22)5(2-19)23-6/h3-6,8-9,19-22H,1-2H2,(H4,13,14,16,17)/t4-,5?,6+,8?,9-/m0/s1
InChIKeyXHGICWJAHOITQC-HZCDTYSQSA-N
MW326.31 g/mol
LogP-2.65
Rot. Bonds2

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

(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 58940460) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID58940460
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1nc(N)c2ncn([C@H]3C[C@H](O)C(O)[C@@H](O)C(CO)O3)c2n1
InChIInChI=1S/C12H18N6O5/c13-10-7-11(17-12(14)16-10)18(3-15-7)6-1-4(20)8(21)9(22)5(2-19)23-6/h3-6,8-9,19-22H,1-2H2,(H4,13,14,16,17)/t4-,5?,6+,8?,9-/m0/s1
InChIKeyXHGICWJAHOITQC-HZCDTYSQSA-N
XLogP-2.65
TPSA185.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500326.31
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 58940460) is (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol is Nc1nc(N)c2ncn([C@H]3C[C@H](O)C(O)[C@@H](O)C(CO)O3)c2n1.
What is the InChIKey of (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is XHGICWJAHOITQC-HZCDTYSQSA-N. The full InChI is InChI=1S/C12H18N6O5/c13-10-7-11(17-12(14)16-10)18(3-15-7)6-1-4(20)8(21)9(22)5(2-19)23-6/h3-6,8-9,19-22H,1-2H2,(H4,13,14,16,17)/t4-,5?,6+,8?,9-/m0/s1.
What are the key properties of (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 326.31 g/mol, XLogP of -2.65, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 58940460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).