sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate

C18H23N5NaO8P — CID 170843905

About sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate

sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate (PubChem CID 170843905) has the molecular formula C18H23N5NaO8P and a molecular weight of 491.37 g/mol. Its IUPAC name is sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate.

Molecular Properties

• Compound Name: sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate
• PubChem CID: 170843905
• Molecular Formula: C18H23N5NaO8P
• Molecular Weight: 491.37 g/mol
• Exact Mass: 491.12
• IUPAC Name: sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate
• SMILES: CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c(N=C([O-])CCC)ncnc21.[Na+]
• InChI: InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;+1/p-1
• InChIKey: KRBZRVBLIUDQNG-UHFFFAOYSA-M
• XLogP: -1.85
• TPSA: 170.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate?

The IUPAC name of sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate (CID 170843905) is sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate.

What is the SMILES notation for sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate?

The canonical SMILES for sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate is CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c(N=C([O-])CCC)ncnc21.[Na+].

What is the InChIKey of sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate?

The InChIKey is KRBZRVBLIUDQNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;+1/p-1.

What are the key properties of sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate?

sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate has a molecular weight of 491.37 g/mol, XLogP of -1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate is sourced from PubChem (CID 170843905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).