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

C12H17N5O5 — CID 143417477

IUPAC(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ncn2C1C[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17N5O5/c13-11-8-12(15-3-14-11)17(4-16-8)7-1-5(19)9(20)10(21)6(2-18)22-7/h3-7,9-10,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,7?,9-,10+/m0/s1
InChIKeyXQDRDUGOLGGNPT-UUVLQQQYSA-N
MW311.30 g/mol
LogP-2.23
Rot. Bonds2

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

(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 143417477) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID143417477
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ncn2C1C[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H17N5O5/c13-11-8-12(15-3-14-11)17(4-16-8)7-1-5(19)9(20)10(21)6(2-18)22-7/h3-7,9-10,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,7?,9-,10+/m0/s1
InChIKeyXQDRDUGOLGGNPT-UUVLQQQYSA-N
XLogP-2.23
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(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,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940460
(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;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 143417477) is (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol is Nc1ncnc2c1ncn2C1C[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is XQDRDUGOLGGNPT-UUVLQQQYSA-N. The full InChI is InChI=1S/C12H17N5O5/c13-11-8-12(15-3-14-11)17(4-16-8)7-1-5(19)9(20)10(21)6(2-18)22-7/h3-7,9-10,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,7?,9-,10+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol?
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 311.30 g/mol, XLogP of -2.23, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 143417477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).