5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione

C10H13Cl2N2O7P — CID 129144206

IUPAC5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C10H13Cl2N2O7P/c1-14-9(17)4(2-13-10(14)18)8-7(16)6(15)5(21-8)3-20-22(11,12)19/h2,5-8,15-16H,3H2,1H3,(H,13,18)/t5-,6+,7+,8+/m1/s1
InChIKeyYJMCVCXYMNLXOH-KVPKETBZSA-N
MW375.10 g/mol
LogP-0.16
Rot. Bonds4

About 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione

5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 129144206) has the molecular formula C10H13Cl2N2O7P and a molecular weight of 375.10 g/mol. Its IUPAC name is 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID129144206
Molecular FormulaC10H13Cl2N2O7P
Molecular Weight375.10 g/mol
Exact Mass373.98
IUPAC Name5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C10H13Cl2N2O7P/c1-14-9(17)4(2-13-10(14)18)8-7(16)6(15)5(21-8)3-20-22(11,12)19/h2,5-8,15-16H,3H2,1H3,(H,13,18)/t5-,6+,7+,8+/m1/s1
InChIKeyYJMCVCXYMNLXOH-KVPKETBZSA-N
XLogP-0.16
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 129264300
[(2R,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 159100675
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 159469946
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 158031902
[(2R,3S,4R)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 159469943
1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
CID 45104742
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
3-amino-5-[(2S,5R)-3-aminooxy-5-(aminooxymethyl)-4-hydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 89495546
CID 155906115
CID 155906115
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 21121800
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 167189633
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 123634335

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione (CID 129144206) is 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)[C@@H]2O)c1=O.
What is the InChIKey of 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is YJMCVCXYMNLXOH-KVPKETBZSA-N. The full InChI is InChI=1S/C10H13Cl2N2O7P/c1-14-9(17)4(2-13-10(14)18)8-7(16)6(15)5(21-8)3-20-22(11,12)19/h2,5-8,15-16H,3H2,1H3,(H,13,18)/t5-,6+,7+,8+/m1/s1.
What are the key properties of 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 375.10 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 129144206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).