[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate

C12H20N3O9P — CID 122480562

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H20N3O9P/c1-6(21-2)23-10-9(16)7(5-22-25(18,19)20)24-11(10)15-4-3-8(13)14-12(15)17/h3-4,6-7,9-11,16H,5H2,1-2H3,(H2,13,14,17)(H2,18,19,20)/t6?,7-,9-,10-,11-/m1/s1
InChIKeyBVQIQEHJBYCUDJ-JANFQQFMSA-N
MW381.28 g/mol
LogP-1.43
Rot. Bonds7

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 122480562) has the molecular formula C12H20N3O9P and a molecular weight of 381.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID122480562
Molecular FormulaC12H20N3O9P
Molecular Weight381.28 g/mol
Exact Mass381.09
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H20N3O9P/c1-6(21-2)23-10-9(16)7(5-22-25(18,19)20)24-11(10)15-4-3-8(13)14-12(15)17/h3-4,6-7,9-11,16H,5H2,1-2H3,(H2,13,14,17)(H2,18,19,20)/t6?,7-,9-,10-,11-/m1/s1
InChIKeyBVQIQEHJBYCUDJ-JANFQQFMSA-N
XLogP-1.43
TPSA175.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
[(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
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 163027163
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 70999496
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-ethylphosphinic acid
CID 176953361

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate (CID 122480562) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate is COC(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BVQIQEHJBYCUDJ-JANFQQFMSA-N. The full InChI is InChI=1S/C12H20N3O9P/c1-6(21-2)23-10-9(16)7(5-22-25(18,19)20)24-11(10)15-4-3-8(13)14-12(15)17/h3-4,6-7,9-11,16H,5H2,1-2H3,(H2,13,14,17)(H2,18,19,20)/t6?,7-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 381.28 g/mol, XLogP of -1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122480562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).