1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one

C10H14Cl2N3O6P — CID 123634335

IUPAC1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
SMILES[H]/N=c1\ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1C
InChIInChI=1S/C10H14Cl2N3O6P/c1-14-6(13)2-3-15(10(14)18)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,13,16-17H,4H2,1H3/b13-6+
InChIKeyCGLVMVWWAJSTSC-AWNIVKPZSA-N
MW374.12 g/mol
LogP-0.11
Rot. Bonds4

About 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one

1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one (PubChem CID 123634335) has the molecular formula C10H14Cl2N3O6P and a molecular weight of 374.12 g/mol. Its IUPAC name is 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
PubChem CID123634335
Molecular FormulaC10H14Cl2N3O6P
Molecular Weight374.12 g/mol
Exact Mass373.00
IUPAC Name1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
SMILES[H]/N=c1\ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1C
InChIInChI=1S/C10H14Cl2N3O6P/c1-14-6(13)2-3-15(10(14)18)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,13,16-17H,4H2,1H3/b13-6+
InChIKeyCGLVMVWWAJSTSC-AWNIVKPZSA-N
XLogP-0.11
TPSA126.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;[[(2R,4S,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 159775596
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate
CID 46782210
1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162032286
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 123936779
(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469411
[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163488530
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
Uridine 5'-monophosphate, disodium salt
CID 123134060
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one?
The IUPAC name of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one (CID 123634335) is 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one.
What is the SMILES notation for 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one?
The canonical SMILES for 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one is [H]/N=c1\ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1C.
What is the InChIKey of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one?
The InChIKey is CGLVMVWWAJSTSC-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H14Cl2N3O6P/c1-14-6(13)2-3-15(10(14)18)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,13,16-17H,4H2,1H3/b13-6+.
What are the key properties of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one?
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one has a molecular weight of 374.12 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one is sourced from PubChem (CID 123634335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).