N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid

C15H22F2N3O7P — CID 163592550

IUPACN-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
SMILESCC(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(CC(C)C)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C15H22F2N3O7P/c1-8(2)6-10-4-5-20(14(23)18-10)13-15(16,17)12(22)11(27-13)7-26-28(24,25)19-9(3)21/h4-5,8,11-13,22H,6-7H2,1-3H3,(H2,19,21,24,25)/t11-,12-,13-/m1/s1
InChIKeyMPBFJPONAGBAAE-JHJVBQTASA-N
MW425.33 g/mol
LogP0.59
Rot. Bonds7

About N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid

N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid (PubChem CID 163592550) has the molecular formula C15H22F2N3O7P and a molecular weight of 425.33 g/mol. Its IUPAC name is N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
PubChem CID163592550
Molecular FormulaC15H22F2N3O7P
Molecular Weight425.33 g/mol
Exact Mass425.12
IUPAC NameN-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
SMILESCC(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(CC(C)C)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C15H22F2N3O7P/c1-8(2)6-10-4-5-20(14(23)18-10)13-15(16,17)12(22)11(27-13)7-26-28(24,25)19-9(3)21/h4-5,8,11-13,22H,6-7H2,1-3H3,(H2,19,21,24,25)/t11-,12-,13-/m1/s1
InChIKeyMPBFJPONAGBAAE-JHJVBQTASA-N
XLogP0.59
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-(1-oxo-1-phenylmethoxypropan-2-yl)oxyphosphoryl]amino]propanoate
CID 163465425
[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 139373141
N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
CID 134571211
[3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate
CID 157133311
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
CID 59887310
ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
CID 134571198
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 172642442
[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate
CID 58537057

Frequently Asked Questions

What is the IUPAC name of N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?
The IUPAC name of N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid (CID 163592550) is N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid.
What is the SMILES notation for N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?
The canonical SMILES for N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid is CC(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(CC(C)C)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?
The InChIKey is MPBFJPONAGBAAE-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22F2N3O7P/c1-8(2)6-10-4-5-20(14(23)18-10)13-15(16,17)12(22)11(27-13)7-26-28(24,25)19-9(3)21/h4-5,8,11-13,22H,6-7H2,1-3H3,(H2,19,21,24,25)/t11-,12-,13-/m1/s1.
What are the key properties of N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid?
N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid has a molecular weight of 425.33 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 163592550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).