[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate

C14H18N5O7P — CID 3036950

About [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate

[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate (PubChem CID 3036950) has the molecular formula C14H18N5O7P and a molecular weight of 399.30 g/mol. Its IUPAC name is [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
• PubChem CID: 3036950
• Molecular Formula: C14H18N5O7P
• Molecular Weight: 399.30 g/mol
• Exact Mass: 399.09
• IUPAC Name: [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
• SMILES: CCCC(=O)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1
• InChI: InChI=1S/C14H18N5O7P/c1-2-3-8(20)25-27(22)23-4-7-11(26-27)10(21)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-,27?/m1/s1
• InChIKey: ZLDCZSIYOHFKLS-XDNOHMGLSA-N
• XLogP: 0.53
• TPSA: 160.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.30
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate (CID 3036950) is [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate.

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

The canonical SMILES for [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate is CCCC(=O)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1.

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

The InChIKey is ZLDCZSIYOHFKLS-XDNOHMGLSA-N. The full InChI is InChI=1S/C14H18N5O7P/c1-2-3-8(20)25-27(22)23-4-7-11(26-27)10(21)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-,27?/m1/s1.

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

[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate has a molecular weight of 399.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate is sourced from PubChem (CID 3036950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).