(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol

C10H14IN3O3 — CID 86663353

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2cc(I)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14IN3O3/c11-7-2-8(13-4-12-7)14-6-1-5(3-15)9(16)10(6)17/h2,4-6,9-10,15-17H,1,3H2,(H,12,13,14)/t5-,6-,9-,10+/m1/s1
InChIKeyKDYIBFGNUFKKEC-QLSQZMLOSA-N
MW351.14 g/mol
LogP-0.40
Rot. Bonds3

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol (PubChem CID 86663353) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol
PubChem CID86663353
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2cc(I)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14IN3O3/c11-7-2-8(13-4-12-7)14-6-1-5(3-15)9(16)10(6)17/h2,4-6,9-10,15-17H,1,3H2,(H,12,13,14)/t5-,6-,9-,10+/m1/s1
InChIKeyKDYIBFGNUFKKEC-QLSQZMLOSA-N
XLogP-0.40
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol (CID 86663353) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol is OC[C@H]1C[C@@H](Nc2cc(I)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The InChIKey is KDYIBFGNUFKKEC-QLSQZMLOSA-N. The full InChI is InChI=1S/C10H14IN3O3/c11-7-2-8(13-4-12-7)14-6-1-5(3-15)9(16)10(6)17/h2,4-6,9-10,15-17H,1,3H2,(H,12,13,14)/t5-,6-,9-,10+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol has a molecular weight of 351.14 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(6-iodopyrimidin-4-yl)amino]cyclopentane-1,2-diol is sourced from PubChem (CID 86663353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).