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

C16H18ClFN6O3 — CID 46178314

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/N=N/c2cccc(F)c2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H18ClFN6O3/c17-14-11(24-23-9-3-1-2-8(18)5-9)15(22-16(19)21-14)20-10-4-7(6-25)12(26)13(10)27/h1-3,5,7,10,12-13,25-27H,4,6H2,(H3,19,20,21,22)/b24-23+/t7-,10-,12-,13+/m1/s1
InChIKeyIGZYRVYGVFEMLO-BMYFNXERSA-N
MW396.81 g/mol
LogP1.78
Rot. Bonds5

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46178314) has the molecular formula C16H18ClFN6O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46178314
Molecular FormulaC16H18ClFN6O3
Molecular Weight396.81 g/mol
Exact Mass396.11
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/N=N/c2cccc(F)c2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H18ClFN6O3/c17-14-11(24-23-9-3-1-2-8(18)5-9)15(22-16(19)21-14)20-10-4-7(6-25)12(26)13(10)27/h1-3,5,7,10,12-13,25-27H,4,6H2,(H3,19,20,21,22)/b24-23+/t7-,10-,12-,13+/m1/s1
InChIKeyIGZYRVYGVFEMLO-BMYFNXERSA-N
XLogP1.78
TPSA149.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46178314) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]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-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(/N=N/c2cccc(F)c2)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-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is IGZYRVYGVFEMLO-BMYFNXERSA-N. The full InChI is InChI=1S/C16H18ClFN6O3/c17-14-11(24-23-9-3-1-2-8(18)5-9)15(22-16(19)21-14)20-10-4-7(6-25)12(26)13(10)27/h1-3,5,7,10,12-13,25-27H,4,6H2,(H3,19,20,21,22)/b24-23+/t7-,10-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 396.81 g/mol, XLogP of 1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(3-fluorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).