(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one

C15H21N5O8 — CID 54366873

IUPAC(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O8/c16-13-8-14(18-3-17-13)20(4-19-8)15-12(27)11(26)7(28-15)1-5(22)9(24)10(25)6(23)2-21/h3-4,6-7,9-12,15,21,23-27H,1-2H2,(H2,16,17,18)/t6-,7-,9+,10-,11-,12-,15-/m1/s1
InChIKeyUQKJFGGFFVOFHM-KJRMRNPKSA-N
MW399.36 g/mol
LogP-3.94
Rot. Bonds7

About (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one

(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 54366873) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID54366873
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N5O8/c16-13-8-14(18-3-17-13)20(4-19-8)15-12(27)11(26)7(28-15)1-5(22)9(24)10(25)6(23)2-21/h3-4,6-7,9-12,15,21,23-27H,1-2H2,(H2,16,17,18)/t6-,7-,9+,10-,11-,12-,15-/m1/s1
InChIKeyUQKJFGGFFVOFHM-KJRMRNPKSA-N
XLogP-3.94
TPSA217.30 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500399.36
LogP ≤ 5-3.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one (CID 54366873) is (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is UQKJFGGFFVOFHM-KJRMRNPKSA-N. The full InChI is InChI=1S/C15H21N5O8/c16-13-8-14(18-3-17-13)20(4-19-8)15-12(27)11(26)7(28-15)1-5(22)9(24)10(25)6(23)2-21/h3-4,6-7,9-12,15,21,23-27H,1-2H2,(H2,16,17,18)/t6-,7-,9+,10-,11-,12-,15-/m1/s1.
What are the key properties of (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one?
(3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 399.36 g/mol, XLogP of -3.94, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 54366873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).