8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C14H21N6O5P — CID 90132182

IUPAC8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C14H21N6O5P/c1-7(2)24-26(21)22-5-9-11(25-26)14(3,16)10(23-9)8-4-19-20-12(8)17-6-18-13(20)15/h4,6-7,9-11H,5,16H2,1-3H3,(H2,15,17,18)/t9-,10+,11-,14+,26?/m1/s1
InChIKeyBYHZAPYNRPVYGX-ZCKHLOCKSA-N
MW384.33 g/mol
LogP0.81
Rot. Bonds3

About 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 90132182) has the molecular formula C14H21N6O5P and a molecular weight of 384.33 g/mol. Its IUPAC name is 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID90132182
Molecular FormulaC14H21N6O5P
Molecular Weight384.33 g/mol
Exact Mass384.13
IUPAC Name8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C14H21N6O5P/c1-7(2)24-26(21)22-5-9-11(25-26)14(3,16)10(23-9)8-4-19-20-12(8)17-6-18-13(20)15/h4,6-7,9-11H,5,16H2,1-3H3,(H2,15,17,18)/t9-,10+,11-,14+,26?/m1/s1
InChIKeyBYHZAPYNRPVYGX-ZCKHLOCKSA-N
XLogP0.81
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 90132182) is 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)OP1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ncnc34)[C@](C)(N)[C@@H]2O1.
What is the InChIKey of 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is BYHZAPYNRPVYGX-ZCKHLOCKSA-N. The full InChI is InChI=1S/C14H21N6O5P/c1-7(2)24-26(21)22-5-9-11(25-26)14(3,16)10(23-9)8-4-19-20-12(8)17-6-18-13(20)15/h4,6-7,9-11H,5,16H2,1-3H3,(H2,15,17,18)/t9-,10+,11-,14+,26?/m1/s1.
What are the key properties of 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 384.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 90132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).