1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H12FN2O7PS — CID 122480567

IUPAC1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C9H12FN2O7PS/c10-6-7(19-20(16,17)21)4(3-13)18-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
InChIKeyDYMMRRMAGTZYSQ-XVFCMESISA-N
MW342.24 g/mol
LogP-1.64
Rot. Bonds4

About 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 122480567) has the molecular formula C9H12FN2O7PS and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID122480567
Molecular FormulaC9H12FN2O7PS
Molecular Weight342.24 g/mol
Exact Mass342.01
IUPAC Name1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C9H12FN2O7PS/c10-6-7(19-20(16,17)21)4(3-13)18-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
InChIKeyDYMMRRMAGTZYSQ-XVFCMESISA-N
XLogP-1.64
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 122480567) is 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=S)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DYMMRRMAGTZYSQ-XVFCMESISA-N. The full InChI is InChI=1S/C9H12FN2O7PS/c10-6-7(19-20(16,17)21)4(3-13)18-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 342.24 g/mol, XLogP of -1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 122480567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).