[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium

C11H17FN4O4P+ — CID 155138749

IUPAC[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium
SMILESCc1ncnc(N[C@@H]2OC(CO)[C@@H](O[P+](C)=O)[C@H]2F)c1N
InChIInChI=1S/C11H17FN4O4P/c1-5-8(13)10(15-4-14-5)16-11-7(12)9(20-21(2)18)6(3-17)19-11/h4,6-7,9,11,17H,3,13H2,1-2H3,(H,14,15,16)/q+1/t6?,7-,9-,11-/m1/s1
InChIKeyVVLRBFNLOWGYSS-IRZXLPFCSA-N
MW319.25 g/mol
LogP0.59
Rot. Bonds5

About [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium

[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium (PubChem CID 155138749) has the molecular formula C11H17FN4O4P+ and a molecular weight of 319.25 g/mol. Its IUPAC name is [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium
PubChem CID155138749
Molecular FormulaC11H17FN4O4P+
Molecular Weight319.25 g/mol
Exact Mass319.10
IUPAC Name[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium
SMILESCc1ncnc(N[C@@H]2OC(CO)[C@@H](O[P+](C)=O)[C@H]2F)c1N
InChIInChI=1S/C11H17FN4O4P/c1-5-8(13)10(15-4-14-5)16-11-7(12)9(20-21(2)18)6(3-17)19-11/h4,6-7,9,11,17H,3,13H2,1-2H3,(H,14,15,16)/q+1/t6?,7-,9-,11-/m1/s1
InChIKeyVVLRBFNLOWGYSS-IRZXLPFCSA-N
XLogP0.59
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium?
The IUPAC name of [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium (CID 155138749) is [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium.
What is the SMILES notation for [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium?
The canonical SMILES for [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium is Cc1ncnc(N[C@@H]2OC(CO)[C@@H](O[P+](C)=O)[C@H]2F)c1N.
What is the InChIKey of [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium?
The InChIKey is VVLRBFNLOWGYSS-IRZXLPFCSA-N. The full InChI is InChI=1S/C11H17FN4O4P/c1-5-8(13)10(15-4-14-5)16-11-7(12)9(20-21(2)18)6(3-17)19-11/h4,6-7,9,11,17H,3,13H2,1-2H3,(H,14,15,16)/q+1/t6?,7-,9-,11-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium?
[(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium has a molecular weight of 319.25 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-[(5-amino-6-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 155138749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).