(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol

C11H12IN5O3 — CID 53318848

IUPAC(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ncn2[C@@H]1C(I)=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12IN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
InChIKeyWMZNOGDJDZBFTH-HLTSFMKQSA-N
MW389.15 g/mol
LogP-0.63
Rot. Bonds2

About (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol

(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol (PubChem CID 53318848) has the molecular formula C11H12IN5O3 and a molecular weight of 389.15 g/mol. Its IUPAC name is (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol
PubChem CID53318848
Molecular FormulaC11H12IN5O3
Molecular Weight389.15 g/mol
Exact Mass389.00
IUPAC Name(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol
SMILESNc1ncnc2c1ncn2[C@@H]1C(I)=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12IN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
InChIKeyWMZNOGDJDZBFTH-HLTSFMKQSA-N
XLogP-0.63
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentene-1,3-diol
CID 162845253
(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
(4R,5S)-4-(6-aminopurin-9-yl)-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
CID 73352895
(1S,4S)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 506144
trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 121320951
(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
5-(6-aminopurin-9-yl)-4-fluoro-3-(1-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 67797697
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol (CID 53318848) is (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol is Nc1ncnc2c1ncn2[C@@H]1C(I)=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol?
The InChIKey is WMZNOGDJDZBFTH-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H12IN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1.
What are the key properties of (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol?
(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol has a molecular weight of 389.15 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol is sourced from PubChem (CID 53318848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).