[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium

C11H16F2N3O4P2+ — CID 18738108

IUPAC[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium
SMILESCPNc1ccn(C2OC(C[P+](C)=O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C11H15F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-22(2)19/h3-4,6,8-9,17,21H,5H2,1-2H3/p+1
InChIKeySQMQIDLXIQRYSX-UHFFFAOYSA-O
MW354.21 g/mol
LogP1.23
Rot. Bonds5

About [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium

[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium (PubChem CID 18738108) has the molecular formula C11H16F2N3O4P2+ and a molecular weight of 354.21 g/mol. Its IUPAC name is [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium
PubChem CID18738108
Molecular FormulaC11H16F2N3O4P2+
Molecular Weight354.21 g/mol
Exact Mass354.06
IUPAC Name[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium
SMILESCPNc1ccn(C2OC(C[P+](C)=O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C11H15F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-22(2)19/h3-4,6,8-9,17,21H,5H2,1-2H3/p+1
InChIKeySQMQIDLXIQRYSX-UHFFFAOYSA-O
XLogP1.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
CID 59887310
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
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-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium?
The IUPAC name of [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium (CID 18738108) is [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium.
What is the SMILES notation for [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium?
The canonical SMILES for [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium is CPNc1ccn(C2OC(C[P+](C)=O)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium?
The InChIKey is SQMQIDLXIQRYSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-22(2)19/h3-4,6,8-9,17,21H,5H2,1-2H3/p+1.
What are the key properties of [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium?
[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium has a molecular weight of 354.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 18738108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).