propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C24H31BrFN6O10P — CID 137200815

IUPACpropan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@](C#N)(c3ccc4c(=O)[nH]c(N)nn34)[C@@](F)(Br)C2O)OCC1(C)C
InChIInChI=1S/C24H31BrFN6O10P/c1-12(2)40-16(33)7-8-29-20(36)18-22(3,4)11-39-43(37,42-18)38-9-14-17(34)24(25,26)23(10-27,41-14)15-6-5-13-19(35)30-21(28)31-32(13)15/h5-6,12,14,17-18,34H,7-9,11H2,1-4H3,(H,29,36)(H3,28,30,31,35)/t14-,17?,18+,23+,24-,43?/m1/s1
InChIKeyYULQNYAVHQQIKT-RRTRWYAESA-N
MW693.42 g/mol
LogP1.17
Rot. Bonds9

About propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137200815) has the molecular formula C24H31BrFN6O10P and a molecular weight of 693.42 g/mol. Its IUPAC name is propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID137200815
Molecular FormulaC24H31BrFN6O10P
Molecular Weight693.42 g/mol
Exact Mass692.10
IUPAC Namepropan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@](C#N)(c3ccc4c(=O)[nH]c(N)nn34)[C@@](F)(Br)C2O)OCC1(C)C
InChIInChI=1S/C24H31BrFN6O10P/c1-12(2)40-16(33)7-8-29-20(36)18-22(3,4)11-39-43(37,42-18)38-9-14-17(34)24(25,26)23(10-27,41-14)15-6-5-13-19(35)30-21(28)31-32(13)15/h5-6,12,14,17-18,34H,7-9,11H2,1-4H3,(H,29,36)(H3,28,30,31,35)/t14-,17?,18+,23+,24-,43?/m1/s1
InChIKeyYULQNYAVHQQIKT-RRTRWYAESA-N
XLogP1.17
TPSA229.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.42
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137200815) is propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@](C#N)(c3ccc4c(=O)[nH]c(N)nn34)[C@@](F)(Br)C2O)OCC1(C)C.
What is the InChIKey of propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is YULQNYAVHQQIKT-RRTRWYAESA-N. The full InChI is InChI=1S/C24H31BrFN6O10P/c1-12(2)40-16(33)7-8-29-20(36)18-22(3,4)11-39-43(37,42-18)38-9-14-17(34)24(25,26)23(10-27,41-14)15-6-5-13-19(35)30-21(28)31-32(13)15/h5-6,12,14,17-18,34H,7-9,11H2,1-4H3,(H,29,36)(H3,28,30,31,35)/t14-,17?,18+,23+,24-,43?/m1/s1.
What are the key properties of propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 693.42 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(4R)-2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137200815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).