1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H15N2O7PS — CID 175411925

IUPAC1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O7PS/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(20(17,18)21)5(3-13)19-9/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,21)/t5-,6+,7-,9-/m1/s1
InChIKeyGSOPMOFYYHCWRK-JVZYCSMKSA-N
MW338.28 g/mol
LogP-2.24
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 175411925) has the molecular formula C10H15N2O7PS and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID175411925
Molecular FormulaC10H15N2O7PS
Molecular Weight338.28 g/mol
Exact Mass338.03
IUPAC Name1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O7PS/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(20(17,18)21)5(3-13)19-9/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,21)/t5-,6+,7-,9-/m1/s1
InChIKeyGSOPMOFYYHCWRK-JVZYCSMKSA-N
XLogP-2.24
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67463685
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 175411925) is 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@H](P(O)(O)=S)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GSOPMOFYYHCWRK-JVZYCSMKSA-N. The full InChI is InChI=1S/C10H15N2O7PS/c1-4-2-12(10(16)11-8(4)15)9-6(14)7(20(17,18)21)5(3-13)19-9/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,21)/t5-,6+,7-,9-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 338.28 g/mol, XLogP of -2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175411925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).