[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H26N5O13P3S2 — CID 155631206

About [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155631206) has the molecular formula C17H26N5O13P3S2 and a molecular weight of 665.47 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 155631206
• Molecular Formula: C17H26N5O13P3S2
• Molecular Weight: 665.47 g/mol
• Exact Mass: 665.02
• IUPAC Name: [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CSS[C@H](C)O[C@@H]1C[C@H](n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C17H26N5O13P3S2/c1-9(40-39-2)32-11-6-13(22-7-10(4-3-5-18)14-15(22)20-17(19)21-16(14)23)33-12(11)8-31-37(27,28)35-38(29,30)34-36(24,25)26/h7,9,11-13H,5-6,8,18H2,1-2H3,(H,27,28)(H,29,30)(H2,24,25,26)(H3,19,20,21,23)/t9-,11-,12-,13-/m1/s1
• InChIKey: PAPLUFIFPVOAHU-OJAKKHQRSA-N
• XLogP: 0.99
• TPSA: 281.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.47
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155631206) is [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSS[C@H](C)O[C@@H]1C[C@H](n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is PAPLUFIFPVOAHU-OJAKKHQRSA-N. The full InChI is InChI=1S/C17H26N5O13P3S2/c1-9(40-39-2)32-11-6-13(22-7-10(4-3-5-18)14-15(22)20-17(19)21-16(14)23)33-12(11)8-31-37(27,28)35-38(29,30)34-36(24,25)26/h7,9,11-13H,5-6,8,18H2,1-2H3,(H,27,28)(H,29,30)(H2,24,25,26)(H3,19,20,21,23)/t9-,11-,12-,13-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 665.47 g/mol, XLogP of 0.99, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155631206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).