[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid

C12H21N4O7P — CID 152777981

IUPAC[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid
SMILESCO[C@@H]1[C@H](OP(N)O)[C@@H](CO)O[C@H]1N1C=CC(N)(C(C)=O)NC1=O
InChIInChI=1S/C12H21N4O7P/c1-6(18)12(13)3-4-16(11(19)15-12)10-9(21-2)8(23-24(14)20)7(5-17)22-10/h3-4,7-10,17,20H,5,13-14H2,1-2H3,(H,15,19)/t7-,8-,9-,10-,12?,24?/m1/s1
InChIKeyRHZRRUWHCGOLDZ-ZGQJCLJHSA-N
MW364.30 g/mol
LogP-1.94
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid

[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid (PubChem CID 152777981) has the molecular formula C12H21N4O7P and a molecular weight of 364.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid
PubChem CID152777981
Molecular FormulaC12H21N4O7P
Molecular Weight364.30 g/mol
Exact Mass364.11
IUPAC Name[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid
SMILESCO[C@@H]1[C@H](OP(N)O)[C@@H](CO)O[C@H]1N1C=CC(N)(C(C)=O)NC1=O
InChIInChI=1S/C12H21N4O7P/c1-6(18)12(13)3-4-16(11(19)15-12)10-9(21-2)8(23-24(14)20)7(5-17)22-10/h3-4,7-10,17,20H,5,13-14H2,1-2H3,(H,15,19)/t7-,8-,9-,10-,12?,24?/m1/s1
InChIKeyRHZRRUWHCGOLDZ-ZGQJCLJHSA-N
XLogP-1.94
TPSA169.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 67833907
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
CID 152770100
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
3-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 123889381
tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 175949031
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 158538378
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid (CID 152777981) is [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid is CO[C@@H]1[C@H](OP(N)O)[C@@H](CO)O[C@H]1N1C=CC(N)(C(C)=O)NC1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid?
The InChIKey is RHZRRUWHCGOLDZ-ZGQJCLJHSA-N. The full InChI is InChI=1S/C12H21N4O7P/c1-6(18)12(13)3-4-16(11(19)15-12)10-9(21-2)8(23-24(14)20)7(5-17)22-10/h3-4,7-10,17,20H,5,13-14H2,1-2H3,(H,15,19)/t7-,8-,9-,10-,12?,24?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid?
[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid has a molecular weight of 364.30 g/mol, XLogP of -1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid is sourced from PubChem (CID 152777981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).