(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C14H22N7O6P — CID 44755000

About (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 44755000) has the molecular formula C14H22N7O6P and a molecular weight of 415.35 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 44755000
• Molecular Formula: C14H22N7O6P
• Molecular Weight: 415.35 g/mol
• Exact Mass: 415.14
• IUPAC Name: (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: NCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
• InChI: InChI=1S/C14H22N7O6P/c15-3-1-2-4-17-14-20-8-11(16)18-6-19-12(8)21(14)13-9(22)10-7(26-13)5-25-28(23,24)27-10/h6-7,9-10,13,22H,1-5,15H2,(H,17,20)(H,23,24)(H2,16,18,19)/t7-,9-,10-,13-/m1/s1
• InChIKey: GTBJZSJCJFBIOU-QYVSTXNMSA-N
• XLogP: -0.67
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.35
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 44755000) is (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is NCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.

What is the InChIKey of (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is GTBJZSJCJFBIOU-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H22N7O6P/c15-3-1-2-4-17-14-20-8-11(16)18-6-19-12(8)21(14)13-9(22)10-7(26-13)5-25-28(23,24)27-10/h6-7,9-10,13,22H,1-5,15H2,(H,17,20)(H,23,24)(H2,16,18,19)/t7-,9-,10-,13-/m1/s1.

What are the key properties of (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 415.35 g/mol, XLogP of -0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 44755000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).