[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C20H28FN5O14P2S — CID 176613103

IUPAC[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C20H28FN5O14P2S/c1-2-3-20(32)15(31)10(37-16(20)8-4-25-26-17(8)23-7-24-19(26)22)6-36-42(35,43)40-41(33,34)39-18-13(30)11(28)12(29)14(38-18)9(21)5-27/h3-4,7,9-16,18,27-32H,1,5-6H2,(H,33,34)(H,35,43)(H2,22,23,24)/t9-,10+,11?,12?,13?,14?,15+,16-,18?,20+,42?/m0/s1
InChIKeyJWNSFXPERLUWAV-CGOSHSFXSA-N
MW675.48 g/mol
LogP-2.92
Rot. Bonds11

About [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613103) has the molecular formula C20H28FN5O14P2S and a molecular weight of 675.48 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
PubChem CID176613103
Molecular FormulaC20H28FN5O14P2S
Molecular Weight675.48 g/mol
Exact Mass675.08
IUPAC Name[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C20H28FN5O14P2S/c1-2-3-20(32)15(31)10(37-16(20)8-4-25-26-17(8)23-7-24-19(26)22)6-36-42(35,43)40-41(33,34)39-18-13(30)11(28)12(29)14(38-18)9(21)5-27/h3-4,7,9-16,18,27-32H,1,5-6H2,(H,33,34)(H,35,43)(H2,22,23,24)/t9-,10+,11?,12?,13?,14?,15+,16-,18?,20+,42?/m0/s1
InChIKeyJWNSFXPERLUWAV-CGOSHSFXSA-N
XLogP-2.92
TPSA294.16 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 5-2.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613103) is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1cnn2c(N)ncnc12.
What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The InChIKey is JWNSFXPERLUWAV-CGOSHSFXSA-N. The full InChI is InChI=1S/C20H28FN5O14P2S/c1-2-3-20(32)15(31)10(37-16(20)8-4-25-26-17(8)23-7-24-19(26)22)6-36-42(35,43)40-41(33,34)39-18-13(30)11(28)12(29)14(38-18)9(21)5-27/h3-4,7,9-16,18,27-32H,1,5-6H2,(H,33,34)(H,35,43)(H2,22,23,24)/t9-,10+,11?,12?,13?,14?,15+,16-,18?,20+,42?/m0/s1.
What are the key properties of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 675.48 g/mol, XLogP of -2.92, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176613103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).