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

C16H24F3IN4O3 — CID 58570379

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(I)c(C(F)(F)F)n1
InChIInChI=1S/C16H24F3IN4O3/c1-2-3-4-5-21-15-23-13(16(17,18)19)10(20)14(24-15)22-9-6-8(7-25)11(26)12(9)27/h8-9,11-12,25-27H,2-7H2,1H3,(H2,21,22,23,24)/t8-,9-,11-,12+/m1/s1
InChIKeyFDJOSDKQGQXERE-IQIPOGNMSA-N
MW504.29 g/mol
LogP2.22
Rot. Bonds8

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570379) has the molecular formula C16H24F3IN4O3 and a molecular weight of 504.29 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570379
Molecular FormulaC16H24F3IN4O3
Molecular Weight504.29 g/mol
Exact Mass504.08
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(I)c(C(F)(F)F)n1
InChIInChI=1S/C16H24F3IN4O3/c1-2-3-4-5-21-15-23-13(16(17,18)19)10(20)14(24-15)22-9-6-8(7-25)11(26)12(9)27/h8-9,11-12,25-27H,2-7H2,1H3,(H2,21,22,23,24)/t8-,9-,11-,12+/m1/s1
InChIKeyFDJOSDKQGQXERE-IQIPOGNMSA-N
XLogP2.22
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570379) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCCCCNc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(I)c(C(F)(F)F)n1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is FDJOSDKQGQXERE-IQIPOGNMSA-N. The full InChI is InChI=1S/C16H24F3IN4O3/c1-2-3-4-5-21-15-23-13(16(17,18)19)10(20)14(24-15)22-9-6-8(7-25)11(26)12(9)27/h8-9,11-12,25-27H,2-7H2,1H3,(H2,21,22,23,24)/t8-,9-,11-,12+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 504.29 g/mol, XLogP of 2.22, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).