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

C11H16ClIN4O3 — CID 58571105

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C11H16ClIN4O3/c1-14-11-16-9(12)6(13)10(17-11)15-5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,14,15,16,17)/t4-,5-,7-,8+/m1/s1
InChIKeyWLYGPSHLCDNBMX-APOSLCTFSA-N
MW414.63 g/mol
LogP0.29
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58571105) has the molecular formula C11H16ClIN4O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58571105
Molecular FormulaC11H16ClIN4O3
Molecular Weight414.63 g/mol
Exact Mass414.00
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C11H16ClIN4O3/c1-14-11-16-9(12)6(13)10(17-11)15-5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,14,15,16,17)/t4-,5-,7-,8+/m1/s1
InChIKeyWLYGPSHLCDNBMX-APOSLCTFSA-N
XLogP0.29
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 50.29
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-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58571105) is (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CNc1nc(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-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is WLYGPSHLCDNBMX-APOSLCTFSA-N. The full InChI is InChI=1S/C11H16ClIN4O3/c1-14-11-16-9(12)6(13)10(17-11)15-5-2-4(3-18)7(19)8(5)20/h4-5,7-8,18-20H,2-3H2,1H3,(H2,14,15,16,17)/t4-,5-,7-,8+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 414.63 g/mol, XLogP of 0.29, 4 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-[[6-chloro-5-iodo-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58571105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).