1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C19H19F3N5O9P — CID 42624238

IUPAC1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3cccc(C(F)(F)F)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19F3N5O9P/c20-19(21,22)11-3-1-2-10(8-11)12-5-7-33-37(32,36-12)34-9-18(25-26-23)15(30)14(29)16(35-18)27-6-4-13(28)24-17(27)31/h1-4,6,8,12,14-16,29-30H,5,7,9H2,(H,24,28,31)/t12-,14+,15-,16+,18+,37?/m0/s1
InChIKeyKMRHTKIHOJNLDY-RLILCHSSSA-N
MW549.36 g/mol
LogP2.12
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 42624238) has the molecular formula C19H19F3N5O9P and a molecular weight of 549.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID42624238
Molecular FormulaC19H19F3N5O9P
Molecular Weight549.36 g/mol
Exact Mass549.09
IUPAC Name1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3cccc(C(F)(F)F)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19F3N5O9P/c20-19(21,22)11-3-1-2-10(8-11)12-5-7-33-37(32,36-12)34-9-18(25-26-23)15(30)14(29)16(35-18)27-6-4-13(28)24-17(27)31/h1-4,6,8,12,14-16,29-30H,5,7,9H2,(H,24,28,31)/t12-,14+,15-,16+,18+,37?/m0/s1
InChIKeyKMRHTKIHOJNLDY-RLILCHSSSA-N
XLogP2.12
TPSA198.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 42624238) is 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3cccc(C(F)(F)F)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KMRHTKIHOJNLDY-RLILCHSSSA-N. The full InChI is InChI=1S/C19H19F3N5O9P/c20-19(21,22)11-3-1-2-10(8-11)12-5-7-33-37(32,36-12)34-9-18(25-26-23)15(30)14(29)16(35-18)27-6-4-13(28)24-17(27)31/h1-4,6,8,12,14-16,29-30H,5,7,9H2,(H,24,28,31)/t12-,14+,15-,16+,18+,37?/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 549.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 42624238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).