propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate

C23H25N5O8P+ — CID 166793421

IUPACpropyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate
SMILESCCCOC(=O)c1ccccc1CO[P+]1(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O1
InChIInChI=1S/C23H25N5O8P/c1-2-9-32-22(30)15-6-4-3-5-14(15)10-33-37(31)34-11-17-19(36-37)20(29)23(12-24,35-17)18-8-7-16-21(25)26-13-27-28(16)18/h3-8,13,17,19-20,29,31H,2,9-11H2,1H3,(H2,25,26,27)/q+1/t17-,19-,20-,23+,37?/m1/s1
InChIKeyQDQNOIWJPZRROD-QEVAGMILSA-N
MW530.45 g/mol
LogP1.66
Rot. Bonds7

About propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate

propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate (PubChem CID 166793421) has the molecular formula C23H25N5O8P+ and a molecular weight of 530.45 g/mol. Its IUPAC name is propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate
PubChem CID166793421
Molecular FormulaC23H25N5O8P+
Molecular Weight530.45 g/mol
Exact Mass530.14
IUPAC Namepropyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate
SMILESCCCOC(=O)c1ccccc1CO[P+]1(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O1
InChIInChI=1S/C23H25N5O8P/c1-2-9-32-22(30)15-6-4-3-5-14(15)10-33-37(31)34-11-17-19(36-37)20(29)23(12-24,35-17)18-8-7-16-21(25)26-13-27-28(16)18/h3-8,13,17,19-20,29,31H,2,9-11H2,1H3,(H2,25,26,27)/q+1/t17-,19-,20-,23+,37?/m1/s1
InChIKeyQDQNOIWJPZRROD-QEVAGMILSA-N
XLogP1.66
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate?
The IUPAC name of propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate (CID 166793421) is propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate.
What is the SMILES notation for propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate?
The canonical SMILES for propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate is CCCOC(=O)c1ccccc1CO[P+]1(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O1.
What is the InChIKey of propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate?
The InChIKey is QDQNOIWJPZRROD-QEVAGMILSA-N. The full InChI is InChI=1S/C23H25N5O8P/c1-2-9-32-22(30)15-6-4-3-5-14(15)10-33-37(31)34-11-17-19(36-37)20(29)23(12-24,35-17)18-8-7-16-21(25)26-13-27-28(16)18/h3-8,13,17,19-20,29,31H,2,9-11H2,1H3,(H2,25,26,27)/q+1/t17-,19-,20-,23+,37?/m1/s1.
What are the key properties of propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate?
propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate has a molecular weight of 530.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 166793421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).