7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C17H26N5O5P — CID 90129500

IUPAC7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C17H26N5O5P/c1-16(2,3)8-25-28(23)24-7-12-14(27-28)17(4,19)13(26-12)10-5-6-11-15(18)20-9-21-22(10)11/h5-6,9,12-14H,7-8,19H2,1-4H3,(H2,18,20,21)/t12-,13+,14-,17+,28?/m1/s1
InChIKeyGOKGZDMFJLGDHD-NXHBWCLVSA-N
MW411.40 g/mol
LogP2.06
Rot. Bonds3

About 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 90129500) has the molecular formula C17H26N5O5P and a molecular weight of 411.40 g/mol. Its IUPAC name is 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID90129500
Molecular FormulaC17H26N5O5P
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C17H26N5O5P/c1-16(2,3)8-25-28(23)24-7-12-14(27-28)17(4,19)13(26-12)10-5-6-11-15(18)20-9-21-22(10)11/h5-6,9,12-14H,7-8,19H2,1-4H3,(H2,18,20,21)/t12-,13+,14-,17+,28?/m1/s1
InChIKeyGOKGZDMFJLGDHD-NXHBWCLVSA-N
XLogP2.06
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 90129500) is 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(N)[C@@H]2O1.
What is the InChIKey of 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GOKGZDMFJLGDHD-NXHBWCLVSA-N. The full InChI is InChI=1S/C17H26N5O5P/c1-16(2,3)8-25-28(23)24-7-12-14(27-28)17(4,19)13(26-12)10-5-6-11-15(18)20-9-21-22(10)11/h5-6,9,12-14H,7-8,19H2,1-4H3,(H2,18,20,21)/t12-,13+,14-,17+,28?/m1/s1.
What are the key properties of 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 411.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 90129500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).