[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H18FN4O12P3 — CID 163989979

IUPAC[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@]1(F)[C@H](c2ccc3n2NCN=C3N)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C12H18FN4O12P3/c1-11(13)7(5-2-3-6-10(14)15-4-16-17(5)6)26-8-9(12(8,11)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7-9,16,18H,4H2,1H3,(H2,14,15)(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9?,11-,12-/m0/s1
InChIKeyTZTCDSJXHLZPTF-NOJMPOHWSA-N
MW522.21 g/mol
LogP-0.67
Rot. Bonds7

About [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 163989979) has the molecular formula C12H18FN4O12P3 and a molecular weight of 522.21 g/mol. Its IUPAC name is [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID163989979
Molecular FormulaC12H18FN4O12P3
Molecular Weight522.21 g/mol
Exact Mass522.01
IUPAC Name[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC[C@]1(F)[C@H](c2ccc3n2NCN=C3N)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O
InChIInChI=1S/C12H18FN4O12P3/c1-11(13)7(5-2-3-6-10(14)15-4-16-17(5)6)26-8-9(12(8,11)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7-9,16,18H,4H2,1H3,(H2,14,15)(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9?,11-,12-/m0/s1
InChIKeyTZTCDSJXHLZPTF-NOJMPOHWSA-N
XLogP-0.67
TPSA244.62 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 123297571
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 138721496
[(1R,3R,4R,5S)-3-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate
CID 154993105
[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137159612
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 137155069
[[(2R,3R,4R,5R)-5-[4-amino-5-(1,2,4-oxadiazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46183038
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] dihydrogen phosphate
CID 139293778
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123334891

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 163989979) is [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C[C@]1(F)[C@H](c2ccc3n2NCN=C3N)O[C@@H]2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]21O.
What is the InChIKey of [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is TZTCDSJXHLZPTF-NOJMPOHWSA-N. The full InChI is InChI=1S/C12H18FN4O12P3/c1-11(13)7(5-2-3-6-10(14)15-4-16-17(5)6)26-8-9(12(8,11)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7-9,16,18H,4H2,1H3,(H2,14,15)(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9?,11-,12-/m0/s1.
What are the key properties of [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 522.21 g/mol, XLogP of -0.67, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 163989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).