[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H30N5O10P — CID 130427364

IUPAC[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-15-7-23-24-16(15)21-8-22-17(24)20/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyUBPVWRLHTDUIAQ-AWEZNQCLSA-N
MW519.45 g/mol
LogP2.88
Rot. Bonds13

About [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 130427364) has the molecular formula C19H30N5O10P and a molecular weight of 519.45 g/mol. Its IUPAC name is [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID130427364
Molecular FormulaC19H30N5O10P
Molecular Weight519.45 g/mol
Exact Mass519.17
IUPAC Name[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C
InChIInChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-15-7-23-24-16(15)21-8-22-17(24)20/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyUBPVWRLHTDUIAQ-AWEZNQCLSA-N
XLogP2.88
TPSA184.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2,2-difluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427388
[(1R)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2-fluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427389
[(1S)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2-fluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427391
(((1-(2-amino-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl)oxy)methyl)phosphonic Acid
CID 130427490
[(1S)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2,2-difluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427386
[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
CID 137497539
[(2S)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
CID 137510671
(1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yloxy)methylphosphonic Acid
CID 137510923
[1-[(4-Aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427390
[(1S)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1-methyl-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427392
[(1R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1-methyl-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427620
[1-[(4-Aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2-fluoro-ethoxy]methylphosphonic acid
CID 130427366

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 130427364) is [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cc1cnn2c(N)ncnc12)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is UBPVWRLHTDUIAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-15-7-23-24-16(15)21-8-22-17(24)20/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 519.45 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 130427364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).