2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

C29H39N6O8P — CID 166913840

IUPAC2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
SMILESCOC(C)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39N6O8P/c1-18(39-6)14-40-27(37)19(2)34-44(38,43-21-9-7-20(8-10-21)28(3,4)5)41-15-22-13-25(36)29(16-30,42-22)24-12-11-23-26(31)32-17-33-35(23)24/h7-12,17-19,22,25,36H,13-15H2,1-6H3,(H,34,38)(H2,31,32,33)/t18?,19-,22-,25+,29-,44?/m0/s1
InChIKeyJSONBHUFLRHQFO-CBCKJJNBSA-N
MW630.64 g/mol
LogP3.24
Rot. Bonds12

About 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166913840) has the molecular formula C29H39N6O8P and a molecular weight of 630.64 g/mol. Its IUPAC name is 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
PubChem CID166913840
Molecular FormulaC29H39N6O8P
Molecular Weight630.64 g/mol
Exact Mass630.26
IUPAC Name2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
SMILESCOC(C)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39N6O8P/c1-18(39-6)14-40-27(37)19(2)34-44(38,43-21-9-7-20(8-10-21)28(3,4)5)41-15-22-13-25(36)29(16-30,42-22)24-12-11-23-26(31)32-17-33-35(23)24/h7-12,17-19,22,25,36H,13-15H2,1-6H3,(H,34,38)(H2,31,32,33)/t18?,19-,22-,25+,29-,44?/m0/s1
InChIKeyJSONBHUFLRHQFO-CBCKJJNBSA-N
XLogP3.24
TPSA192.55 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclopropylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914127
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914480
propyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 167342666
oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913938
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 167342667
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 167342653
(2-methoxy-2-methylpropyl) (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914295
propyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 167342705
(3,3-dimethylcyclobutyl) (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 167342711
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 167342605
(3,3-dimethylcyclobutyl) (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914229
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913949

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 166913840) is 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is COC(C)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is JSONBHUFLRHQFO-CBCKJJNBSA-N. The full InChI is InChI=1S/C29H39N6O8P/c1-18(39-6)14-40-27(37)19(2)34-44(38,43-21-9-7-20(8-10-21)28(3,4)5)41-15-22-13-25(36)29(16-30,42-22)24-12-11-23-26(31)32-17-33-35(23)24/h7-12,17-19,22,25,36H,13-15H2,1-6H3,(H,34,38)(H2,31,32,33)/t18?,19-,22-,25+,29-,44?/m0/s1.
What are the key properties of 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?
2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 630.64 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl (2S)-2-[[[(2S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).