[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18F2N5O13P3 — CID 155922384

IUPAC[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(F)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C11H18F2N5O13P3/c1-10(12)7(20)11(13,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)18-3-15-4-5(18)16-9(14)17-6(4)19/h3-5,7-8,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,19)/t4?,5?,7-,8+,10+,11+/m0/s1
InChIKeyRTNBWTXBVQTPOZ-SJYPUEIPSA-N
MW559.21 g/mol
LogP-2.08
Rot. Bonds8

About [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155922384) has the molecular formula C11H18F2N5O13P3 and a molecular weight of 559.21 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155922384
Molecular FormulaC11H18F2N5O13P3
Molecular Weight559.21 g/mol
Exact Mass559.01
IUPAC Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@]1(F)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C11H18F2N5O13P3/c1-10(12)7(20)11(13,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)18-3-15-4-5(18)16-9(14)17-6(4)19/h3-5,7-8,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,19)/t4?,5?,7-,8+,10+,11+/m0/s1
InChIKeyRTNBWTXBVQTPOZ-SJYPUEIPSA-N
XLogP-2.08
TPSA272.36 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.21
LogP ≤ 5-2.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155922384) is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@]1(F)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RTNBWTXBVQTPOZ-SJYPUEIPSA-N. The full InChI is InChI=1S/C11H18F2N5O13P3/c1-10(12)7(20)11(13,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)18-3-15-4-5(18)16-9(14)17-6(4)19/h3-5,7-8,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,19)/t4?,5?,7-,8+,10+,11+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 559.21 g/mol, XLogP of -2.08, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155922384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).