4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C16H28F2N3O7P — CID 162597627

IUPAC4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCC(C)OP(C)(O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OC(C)C
InChIInChI=1S/C16H28F2N3O7P/c1-9(2)27-29(5,24,28-10(3)4)25-8-11-13(22)16(17,18)14(26-11)21-7-6-12(19)20-15(21)23/h6-7,9-11,13-14,22,24H,8H2,1-5H3,(H2,19,20,23)/t11-,13-,14-/m1/s1
InChIKeyXXEZIIMGUCBWQT-MRVWCRGKSA-N
MW443.38 g/mol
LogP1.42
Rot. Bonds8

About 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 162597627) has the molecular formula C16H28F2N3O7P and a molecular weight of 443.38 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID162597627
Molecular FormulaC16H28F2N3O7P
Molecular Weight443.38 g/mol
Exact Mass443.16
IUPAC Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCC(C)OP(C)(O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OC(C)C
InChIInChI=1S/C16H28F2N3O7P/c1-9(2)27-29(5,24,28-10(3)4)25-8-11-13(22)16(17,18)14(26-11)21-7-6-12(19)20-15(21)23/h6-7,9-11,13-14,22,24H,8H2,1-5H3,(H2,19,20,23)/t11-,13-,14-/m1/s1
InChIKeyXXEZIIMGUCBWQT-MRVWCRGKSA-N
XLogP1.42
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

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
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
[[(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
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
[[(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-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
CID 70392421

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 162597627) is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(C)OP(C)(O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OC(C)C.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is XXEZIIMGUCBWQT-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H28F2N3O7P/c1-9(2)27-29(5,24,28-10(3)4)25-8-11-13(22)16(17,18)14(26-11)21-7-6-12(19)20-15(21)23/h6-7,9-11,13-14,22,24H,8H2,1-5H3,(H2,19,20,23)/t11-,13-,14-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 443.38 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162597627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).