[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid

C12H20N3O7P — CID 70999496

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
SMILESCOC1C(O)[C@@H](COCP(C)(=O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H20N3O7P/c1-20-10-9(16)7(5-21-6-23(2,18)19)22-11(10)15-4-3-8(13)14-12(15)17/h3-4,7,9-11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17)/t7-,9?,10?,11-/m1/s1
InChIKeyUHUFBEYCNCXHKW-ZJTJHKMLSA-N
MW349.28 g/mol
LogP-1.03
Rot. Bonds6

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid (PubChem CID 70999496) has the molecular formula C12H20N3O7P and a molecular weight of 349.28 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
PubChem CID70999496
Molecular FormulaC12H20N3O7P
Molecular Weight349.28 g/mol
Exact Mass349.10
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
SMILESCOC1C(O)[C@@H](COCP(C)(=O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H20N3O7P/c1-20-10-9(16)7(5-21-6-23(2,18)19)22-11(10)15-4-3-8(13)14-12(15)17/h3-4,7,9-11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17)/t7-,9?,10?,11-/m1/s1
InChIKeyUHUFBEYCNCXHKW-ZJTJHKMLSA-N
XLogP-1.03
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
[(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
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 122480562
[(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
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid (CID 70999496) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid is COC1C(O)[C@@H](COCP(C)(=O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The InChIKey is UHUFBEYCNCXHKW-ZJTJHKMLSA-N. The full InChI is InChI=1S/C12H20N3O7P/c1-20-10-9(16)7(5-21-6-23(2,18)19)22-11(10)15-4-3-8(13)14-12(15)17/h3-4,7,9-11,16H,5-6H2,1-2H3,(H,18,19)(H2,13,14,17)/t7-,9?,10?,11-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid has a molecular weight of 349.28 g/mol, XLogP of -1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid is sourced from PubChem (CID 70999496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).