(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol

C10H12IN5O3 — CID 90220564

IUPAC(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1I
InChIInChI=1S/C10H12IN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1
InChIKeyVGKXEMCICHSUIU-GQTRHBFLSA-N
MW377.14 g/mol
LogP-0.54
Rot. Bonds2

About (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol

(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol (PubChem CID 90220564) has the molecular formula C10H12IN5O3 and a molecular weight of 377.14 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol
PubChem CID90220564
Molecular FormulaC10H12IN5O3
Molecular Weight377.14 g/mol
Exact Mass377.00
IUPAC Name(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1I
InChIInChI=1S/C10H12IN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1
InChIKeyVGKXEMCICHSUIU-GQTRHBFLSA-N
XLogP-0.54
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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
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,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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57111415
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 14805334

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol (CID 90220564) is (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1I.
What is the InChIKey of (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol?
The InChIKey is VGKXEMCICHSUIU-GQTRHBFLSA-N. The full InChI is InChI=1S/C10H12IN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol?
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol has a molecular weight of 377.14 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-iodooxolan-3-ol is sourced from PubChem (CID 90220564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).