1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one

C10H14Cl2N3O6P — CID 123936779

IUPAC1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1
InChIInChI=1S/C10H14Cl2N3O6P/c1-13-6-2-3-15(10(18)14-6)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,16-17H,4H2,1H3,(H,13,14,18)
InChIKeyHSYRAHOGQBOMIU-UHFFFAOYSA-N
MW374.12 g/mol
LogP0.51
Rot. Bonds5

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

1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one (PubChem CID 123936779) 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-(methylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
PubChem CID123936779
Molecular FormulaC10H14Cl2N3O6P
Molecular Weight374.12 g/mol
Exact Mass373.00
IUPAC Name1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1
InChIInChI=1S/C10H14Cl2N3O6P/c1-13-6-2-3-15(10(18)14-6)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,16-17H,4H2,1H3,(H,13,14,18)
InChIKeyHSYRAHOGQBOMIU-UHFFFAOYSA-N
XLogP0.51
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 50.51
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

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492744
[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
CID 76802981
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(methylamino)-4-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 52952496
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phosphanylphosphinic acid
CID 171607573
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The IUPAC name of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one (CID 123936779) is 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The canonical SMILES for 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one is CNc1ccn(C2OC(COP(=O)(Cl)Cl)C(O)C2O)c(=O)n1.
What is the InChIKey of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The InChIKey is HSYRAHOGQBOMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N3O6P/c1-13-6-2-3-15(10(18)14-6)9-8(17)7(16)5(21-9)4-20-22(11,12)19/h2-3,5,7-9,16-17H,4H2,1H3,(H,13,14,18).
What are the key properties of 1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one has a molecular weight of 374.12 g/mol, XLogP of 0.51, 5 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-(methylamino)pyrimidin-2-one is sourced from PubChem (CID 123936779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).