2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide

C11H17FN4O4S — CID 142698720

IUPAC2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide
SMILESNS(=O)(=O)C(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17FN4O4S/c12-8(21(13,19)20)4-6-3-7(11(18)10(6)17)16-9-1-2-14-5-15-9/h1-2,5-8,10-11,17-18H,3-4H2,(H2,13,19,20)(H,14,15,16)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyPLPMGUHZJJLDCS-FHWRKJSSSA-N
MW320.35 g/mol
LogP-1.03
Rot. Bonds5

About 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide

2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide (PubChem CID 142698720) has the molecular formula C11H17FN4O4S and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide.

Molecular Properties

Compound Name2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide
PubChem CID142698720
Molecular FormulaC11H17FN4O4S
Molecular Weight320.35 g/mol
Exact Mass320.10
IUPAC Name2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide
SMILESNS(=O)(=O)C(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17FN4O4S/c12-8(21(13,19)20)4-6-3-7(11(18)10(6)17)16-9-1-2-14-5-15-9/h1-2,5-8,10-11,17-18H,3-4H2,(H2,13,19,20)(H,14,15,16)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyPLPMGUHZJJLDCS-FHWRKJSSSA-N
XLogP-1.03
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide?
The IUPAC name of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide (CID 142698720) is 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide.
What is the SMILES notation for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide?
The canonical SMILES for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide is NS(=O)(=O)C(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide?
The InChIKey is PLPMGUHZJJLDCS-FHWRKJSSSA-N. The full InChI is InChI=1S/C11H17FN4O4S/c12-8(21(13,19)20)4-6-3-7(11(18)10(6)17)16-9-1-2-14-5-15-9/h1-2,5-8,10-11,17-18H,3-4H2,(H2,13,19,20)(H,14,15,16)/t6-,7-,8?,10-,11+/m1/s1.
What are the key properties of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide?
2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide has a molecular weight of 320.35 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide is sourced from PubChem (CID 142698720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).