[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19N6O12P3 — CID 74222738

IUPAC[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C11H19N6O12P3/c1-11(13)7(18)6(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(11)5-2-16-17-9(5)14-4-15-10(17)12/h2,4,6-8,18H,3,13H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1
InChIKeyWRSJIRLFTDQOQW-HGIWHZBTSA-N
MW520.23 g/mol
LogP-1.43
Rot. Bonds8

About [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 74222738) has the molecular formula C11H19N6O12P3 and a molecular weight of 520.23 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID74222738
Molecular FormulaC11H19N6O12P3
Molecular Weight520.23 g/mol
Exact Mass520.03
IUPAC Name[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C11H19N6O12P3/c1-11(13)7(18)6(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(11)5-2-16-17-9(5)14-4-15-10(17)12/h2,4,6-8,18H,3,13H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1
InChIKeyWRSJIRLFTDQOQW-HGIWHZBTSA-N
XLogP-1.43
TPSA284.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.23
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 74222738) is [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ncnc12.
What is the InChIKey of [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WRSJIRLFTDQOQW-HGIWHZBTSA-N. The full InChI is InChI=1S/C11H19N6O12P3/c1-11(13)7(18)6(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-8(11)5-2-16-17-9(5)14-4-15-10(17)12/h2,4,6-8,18H,3,13H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 520.23 g/mol, XLogP of -1.43, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 74222738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).