2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid

C15H22N5O8P — CID 137043079

About 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid

2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid (PubChem CID 137043079) has the molecular formula C15H22N5O8P and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid
• PubChem CID: 137043079
• Molecular Formula: C15H22N5O8P
• Molecular Weight: 431.34 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid
• SMILES: CCP(=O)(O)OC(C)(C)C1[C@H]2O[C@@H](n3c(=O)[nH]c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@]12O
• InChI: InChI=1S/C15H22N5O8P/c1-4-29(25,26)28-14(2,3)6-8-15(6,24)7(21)11(27-8)20-9-5(17-13(20)23)10(22)19-12(16)18-9/h6-8,11,21,24H,4H2,1-3H3,(H,17,23)(H,25,26)(H3,16,18,19,22)/t6?,7-,8+,11+,15-/m0/s1
• InChIKey: VZPXDDLPNHXGIF-RMSLYHCZSA-N
• XLogP: -1.39
• TPSA: 205.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.34
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid?

The IUPAC name of 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid (CID 137043079) is 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid.

What is the SMILES notation for 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid?

The canonical SMILES for 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid is CCP(=O)(O)OC(C)(C)C1[C@H]2O[C@@H](n3c(=O)[nH]c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@]12O.

What is the InChIKey of 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid?

The InChIKey is VZPXDDLPNHXGIF-RMSLYHCZSA-N. The full InChI is InChI=1S/C15H22N5O8P/c1-4-29(25,26)28-14(2,3)6-8-15(6,24)7(21)11(27-8)20-9-5(17-13(20)23)10(22)19-12(16)18-9/h6-8,11,21,24H,4H2,1-3H3,(H,17,23)(H,25,26)(H3,16,18,19,22)/t6?,7-,8+,11+,15-/m0/s1.

What are the key properties of 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid?

2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid has a molecular weight of 431.34 g/mol, XLogP of -1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid is sourced from PubChem (CID 137043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).