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

C18H20ClFN4O3 — CID 46175404

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/C=C/c2ccccc2F)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H20ClFN4O3/c19-16-11(6-5-9-3-1-2-4-12(9)20)17(24-18(21)23-16)22-13-7-10(8-25)14(26)15(13)27/h1-6,10,13-15,25-27H,7-8H2,(H3,21,22,23,24)/b6-5+/t10-,13-,14-,15+/m1/s1
InChIKeyZYPHIVUMKLPPPS-MYQGVOROSA-N
MW394.83 g/mol
LogP1.54
Rot. Bonds5

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175404) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175404
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/C=C/c2ccccc2F)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H20ClFN4O3/c19-16-11(6-5-9-3-1-2-4-12(9)20)17(24-18(21)23-16)22-13-7-10(8-25)14(26)15(13)27/h1-6,10,13-15,25-27H,7-8H2,(H3,21,22,23,24)/b6-5+/t10-,13-,14-,15+/m1/s1
InChIKeyZYPHIVUMKLPPPS-MYQGVOROSA-N
XLogP1.54
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175404) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-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-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(/C=C/c2ccccc2F)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-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ZYPHIVUMKLPPPS-MYQGVOROSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c19-16-11(6-5-9-3-1-2-4-12(9)20)17(24-18(21)23-16)22-13-7-10(8-25)14(26)15(13)27/h1-6,10,13-15,25-27H,7-8H2,(H3,21,22,23,24)/b6-5+/t10-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 394.83 g/mol, XLogP of 1.54, 5 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-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).