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

C10H14ClIN4O3 — CID 58570309

IUPAC(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C10H14ClIN4O3/c11-8-5(12)9(16-10(13)15-8)14-4-1-3(2-17)6(18)7(4)19/h3-4,6-7,17-19H,1-2H2,(H3,13,14,15,16)/t3-,4-,6-,7+/m1/s1
InChIKeyDPEMCXPDARPDSD-VLVWYGMNSA-N
MW400.60 g/mol
LogP-0.17
Rot. Bonds3

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

(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570309) has the molecular formula C10H14ClIN4O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570309
Molecular FormulaC10H14ClIN4O3
Molecular Weight400.60 g/mol
Exact Mass399.98
IUPAC Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C10H14ClIN4O3/c11-8-5(12)9(16-10(13)15-8)14-4-1-3(2-17)6(18)7(4)19/h3-4,6-7,17-19H,1-2H2,(H3,13,14,15,16)/t3-,4-,6-,7+/m1/s1
InChIKeyDPEMCXPDARPDSD-VLVWYGMNSA-N
XLogP-0.17
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570309) is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is DPEMCXPDARPDSD-VLVWYGMNSA-N. The full InChI is InChI=1S/C10H14ClIN4O3/c11-8-5(12)9(16-10(13)15-8)14-4-1-3(2-17)6(18)7(4)19/h3-4,6-7,17-19H,1-2H2,(H3,13,14,15,16)/t3-,4-,6-,7+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 400.60 g/mol, XLogP of -0.17, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).