[[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium

C13H19N5O8P3+ — CID 174068818

About [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium

[[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium (PubChem CID 174068818) has the molecular formula C13H19N5O8P3+ and a molecular weight of 466.24 g/mol. Its IUPAC name is [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium
• PubChem CID: 174068818
• Molecular Formula: C13H19N5O8P3+
• Molecular Weight: 466.24 g/mol
• Exact Mass: 466.04
• IUPAC Name: [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium
• SMILES: C[P+](=O)OP(=O)(N=O)OP(=O)(O)CC[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)O1
• InChI: InChI=1S/C13H18N5O8P3/c1-27(20)25-29(23,17-19)26-28(21,22)7-5-9-2-3-11(24-9)18-6-4-10-12(14)15-8-16-13(10)18/h4,6,8-9,11H,2-3,5,7H2,1H3,(H2-,14,15,16,21,22)/p+1/t9-,11+,29?/m0/s1
• InChIKey: XBEXMNRNWKFBEU-LKRVJEFGSA-O
• XLogP: 3.55
• TPSA: 185.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.24
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium?

The IUPAC name of [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium (CID 174068818) is [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium.

What is the SMILES notation for [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium?

The canonical SMILES for [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium is C[P+](=O)OP(=O)(N=O)OP(=O)(O)CC[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)O1.

What is the InChIKey of [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium?

The InChIKey is XBEXMNRNWKFBEU-LKRVJEFGSA-O. The full InChI is InChI=1S/C13H18N5O8P3/c1-27(20)25-29(23,17-19)26-28(21,22)7-5-9-2-3-11(24-9)18-6-4-10-12(14)15-8-16-13(10)18/h4,6,8-9,11H,2-3,5,7H2,1H3,(H2-,14,15,16,21,22)/p+1/t9-,11+,29?/m0/s1.

What are the key properties of [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium?

[[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium has a molecular weight of 466.24 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 174068818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).