[(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

C15H18N4O13P3S+ — CID 175676075

About [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

[(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (PubChem CID 175676075) has the molecular formula C15H18N4O13P3S+ and a molecular weight of 587.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• PubChem CID: 175676075
• Molecular Formula: C15H18N4O13P3S+
• Molecular Weight: 587.31 g/mol
• Exact Mass: 586.98
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• SMILES: Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H17N4O13P3S/c16-13-10-8(7-1-2-36-5-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(29-15)4-28-33(23)31-35(26,27)32-34(24,25)30-22/h1-3,5-6,9,11-12,15,20-21H,4H2,(H4-,16,17,18,22,24,25,26,27)/p+1/t9-,11-,12-,15-/m1/s1
• InChIKey: JMLXLBPQDMRQCT-SDBHATRESA-O
• XLogP: 1.76
• TPSA: 255.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.31
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (CID 175676075) is [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The InChIKey is JMLXLBPQDMRQCT-SDBHATRESA-O. The full InChI is InChI=1S/C15H17N4O13P3S/c16-13-10-8(7-1-2-36-5-7)3-19(14(10)18-6-17-13)15-12(21)11(20)9(29-15)4-28-33(23)31-35(26,27)32-34(24,25)30-22/h1-3,5-6,9,11-12,15,20-21H,4H2,(H4-,16,17,18,22,24,25,26,27)/p+1/t9-,11-,12-,15-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

[(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium has a molecular weight of 587.31 g/mol, XLogP of 1.76, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-5-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 175676075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).