[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C12H19N5O9P2 — CID 162468654

IUPAC[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCNc1nc(C)nc2c([C@H]3C[C@H](OP(=O)(O)O)C(COP(=O)(O)O)O3)cnn12
InChIInChI=1S/C12H19N5O9P2/c1-6-15-11-7(4-14-17(11)12(13-2)16-6)8-3-9(26-28(21,22)23)10(25-8)5-24-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t8-,9+,10?/m1/s1
InChIKeyJLOTXCKNWMWMJR-ZDGBYWQASA-N
MW439.26 g/mol
LogP-0.11
Rot. Bonds7

About [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 162468654) has the molecular formula C12H19N5O9P2 and a molecular weight of 439.26 g/mol. Its IUPAC name is [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID162468654
Molecular FormulaC12H19N5O9P2
Molecular Weight439.26 g/mol
Exact Mass439.07
IUPAC Name[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCNc1nc(C)nc2c([C@H]3C[C@H](OP(=O)(O)O)C(COP(=O)(O)O)O3)cnn12
InChIInChI=1S/C12H19N5O9P2/c1-6-15-11-7(4-14-17(11)12(13-2)16-6)8-3-9(26-28(21,22)23)10(25-8)5-24-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t8-,9+,10?/m1/s1
InChIKeyJLOTXCKNWMWMJR-ZDGBYWQASA-N
XLogP-0.11
TPSA197.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10961143
(2R,3R,5R)-2-(hydroxymethyl)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-ol
CID 11065802
[(2R,3S,5R)-5-[2-hexylsulfanyl-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10626291
[(2R,3S,5R)-5-(2,5-dimethylphenyl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 101361053
[(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 11812507
[(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 102339505
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(methylamino)-4-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 52952496
1-(4-hydroxypiperidin-1-yl)-7-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]heptan-1-one
CID 91365054
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 162468654) is [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CNc1nc(C)nc2c([C@H]3C[C@H](OP(=O)(O)O)C(COP(=O)(O)O)O3)cnn12.
What is the InChIKey of [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is JLOTXCKNWMWMJR-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H19N5O9P2/c1-6-15-11-7(4-14-17(11)12(13-2)16-6)8-3-9(26-28(21,22)23)10(25-8)5-24-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t8-,9+,10?/m1/s1.
What are the key properties of [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 439.26 g/mol, XLogP of -0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 162468654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).