[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H28N5O13P3S2 — CID 174037896

About [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174037896) has the molecular formula C18H28N5O13P3S2 and a molecular weight of 679.50 g/mol. Its IUPAC name is [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174037896
• Molecular Formula: C18H28N5O13P3S2
• Molecular Weight: 679.50 g/mol
• Exact Mass: 679.03
• IUPAC Name: [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)(C)SSCO[C@@H]1C[C@H](n2cc(C#CN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C18H28N5O13P3S2/c1-18(2,3)41-40-9-32-11-6-13(23-7-10(4-5-19)14-15(23)21-17(20)22-16(14)24)34-12(11)8-33-38(28,29)36-39(30,31)35-37(25,26)27/h7,11-13H,6,8-9,19H2,1-3H3,(H,28,29)(H,30,31)(H2,25,26,27)(H3,20,21,22,24)/t11-,12?,13-/m1/s1
• InChIKey: FUKRKTWPJKUWIM-LKOMHFJYSA-N
• XLogP: 1.73
• TPSA: 281.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174037896) is [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(C)SSCO[C@@H]1C[C@H](n2cc(C#CN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FUKRKTWPJKUWIM-LKOMHFJYSA-N. The full InChI is InChI=1S/C18H28N5O13P3S2/c1-18(2,3)41-40-9-32-11-6-13(23-7-10(4-5-19)14-15(23)21-17(20)22-16(14)24)34-12(11)8-33-38(28,29)36-39(30,31)35-37(25,26)27/h7,11-13H,6,8-9,19H2,1-3H3,(H,28,29)(H,30,31)(H2,25,26,27)(H3,20,21,22,24)/t11-,12?,13-/m1/s1.

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

[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 679.50 g/mol, XLogP of 1.73, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174037896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).