[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone

C15H19N5O8 — CID 69380203

IUPAC[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N5O8/c16-13-5-14(18-2-17-13)20(3-19-5)15-9(25)8(24)12(28-15)10(26)11-7(23)6(22)4(1-21)27-11/h2-4,6-9,11-12,15,21-25H,1H2,(H2,16,17,18)/t4-,6-,7+,8+,9-,11?,12+,15-/m1/s1
InChIKeyQRGVHHZGUPLXMB-KHDUJEKXSA-N
MW397.34 g/mol
LogP-3.92
Rot. Bonds4

About [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone (PubChem CID 69380203) has the molecular formula C15H19N5O8 and a molecular weight of 397.34 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
PubChem CID69380203
Molecular FormulaC15H19N5O8
Molecular Weight397.34 g/mol
Exact Mass397.12
IUPAC Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N5O8/c16-13-5-14(18-2-17-13)20(3-19-5)15-9(25)8(24)12(28-15)10(26)11-7(23)6(22)4(1-21)27-11/h2-4,6-9,11-12,15,21-25H,1H2,(H2,16,17,18)/t4-,6-,7+,8+,9-,11?,12+,15-/m1/s1
InChIKeyQRGVHHZGUPLXMB-KHDUJEKXSA-N
XLogP-3.92
TPSA206.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.34
LogP ≤ 5-3.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone with MolForge

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Related Compounds

(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
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;phosphane
CID 158226828
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone?
The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone (CID 69380203) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone?
The canonical SMILES for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)C2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone?
The InChIKey is QRGVHHZGUPLXMB-KHDUJEKXSA-N. The full InChI is InChI=1S/C15H19N5O8/c16-13-5-14(18-2-17-13)20(3-19-5)15-9(25)8(24)12(28-15)10(26)11-7(23)6(22)4(1-21)27-11/h2-4,6-9,11-12,15,21-25H,1H2,(H2,16,17,18)/t4-,6-,7+,8+,9-,11?,12+,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone?
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone has a molecular weight of 397.34 g/mol, XLogP of -3.92, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone is sourced from PubChem (CID 69380203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).