[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

C15H25N6O12P3 — CID 137103615

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (PubChem CID 137103615) has the molecular formula C15H25N6O12P3 and a molecular weight of 574.32 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
• PubChem CID: 137103615
• Molecular Formula: C15H25N6O12P3
• Molecular Weight: 574.32 g/mol
• Exact Mass: 574.07
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
• SMILES: [H]/N=C/CC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OC
• InChI: InChI=1S/C15H25N6O12P3/c1-27-34(23,24)32-36(26,29-3)33-35(25,28-2)30-7-10-9(4-5-16)6-11(31-10)21-8-18-12-13(21)19-15(17)20-14(12)22/h5,8-11,16H,4,6-7H2,1-3H3,(H,23,24)(H3,17,19,20,22)/b16-5+
• InChIKey: ZUFCFUOUMDFPEX-FZSIALSZSA-N
• XLogP: 1.95
• TPSA: 249.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.32
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (CID 137103615) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is [H]/N=C/CC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OC.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The InChIKey is ZUFCFUOUMDFPEX-FZSIALSZSA-N. The full InChI is InChI=1S/C15H25N6O12P3/c1-27-34(23,24)32-36(26,29-3)33-35(25,28-2)30-7-10-9(4-5-16)6-11(31-10)21-8-18-12-13(21)19-15(17)20-14(12)22/h5,8-11,16H,4,6-7H2,1-3H3,(H,23,24)(H3,17,19,20,22)/b16-5+.

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate has a molecular weight of 574.32 g/mol, XLogP of 1.95, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 137103615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).