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

C10H14ClN3O3 — CID 87450338

IUPAC(1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOCC1C[C@@H](Nc2cc(Cl)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14ClN3O3/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
InChIKeyNWMGZEGUMVQWDO-JNTVMMGYSA-N
MW259.69 g/mol
LogP-0.36
Rot. Bonds3

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

(1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 87450338) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID87450338
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name(1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOCC1C[C@@H](Nc2cc(Cl)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14ClN3O3/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
InChIKeyNWMGZEGUMVQWDO-JNTVMMGYSA-N
XLogP-0.36
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 87450338) is (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is OCC1C[C@@H](Nc2cc(Cl)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is NWMGZEGUMVQWDO-JNTVMMGYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/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 (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 259.69 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-[(6-chloropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 87450338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).