[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate

C10H15N2O8PSe — CID 137347892

IUPAC[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[Se][C@H]1[C@@H](O)[C@H](COP(=O)(O)O)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
InChIKeyPADIGPKUSVFCBC-ZITKLIBNSA-N
MW401.17 g/mol
LogP-1.55
Rot. Bonds5

About [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137347892) has the molecular formula C10H15N2O8PSe and a molecular weight of 401.17 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137347892
Molecular FormulaC10H15N2O8PSe
Molecular Weight401.17 g/mol
Exact Mass401.97
IUPAC Name[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[Se][C@H]1[C@@H](O)[C@H](COP(=O)(O)O)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
InChIKeyPADIGPKUSVFCBC-ZITKLIBNSA-N
XLogP-1.55
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11654773
butan-1-amine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175000942
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;pyrimidine
CID 67059729
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate (CID 137347892) is [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate is C[Se][C@H]1[C@@H](O)[C@H](COP(=O)(O)O)O[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PADIGPKUSVFCBC-ZITKLIBNSA-N. The full InChI is InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 401.17 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137347892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).