[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid

C25H34Cl2N8O16P4S4 — CID 146030793

About [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid

[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid (PubChem CID 146030793) has the molecular formula C25H34Cl2N8O16P4S4 and a molecular weight of 1025.66 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
• PubChem CID: 146030793
• Molecular Formula: C25H34Cl2N8O16P4S4
• Molecular Weight: 1025.66 g/mol
• Exact Mass: 1023.93
• IUPAC Name: [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid
• SMILES: CSc1nc(N)c2c(n1)C([C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](C4C=Nc5c(N)nc(SC)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)C=N2
• InChI: InChI=1S/C25H34Cl2N8O16P4S4/c1-58-23-32-11-7(3-30-13(11)21(28)34-23)19-17(38)15(36)9(48-19)5-46-54(44,56)50-52(40,41)25(26,27)53(42,43)51-55(45,57)47-6-10-16(37)18(39)20(49-10)8-4-31-14-12(8)33-24(59-2)35-22(14)29/h3-4,7-10,15-20,36-39H,5-6H2,1-2H3,(H,40,41)(H,42,43)(H,44,56)(H,45,57)(H2,28,32,34)(H2,29,33,35)/t7?,8?,9-,10-,15-,16-,17-,18-,19+,20+,54?,55?/m1/s1
• InChIKey: NWDAZKKVBCXMHA-DFEMVVOJSA-N
• XLogP: 1.11
• TPSA: 379.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.66
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?

The IUPAC name of [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid (CID 146030793) is [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?

The canonical SMILES for [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid is CSc1nc(N)c2c(n1)C([C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](C4C=Nc5c(N)nc(SC)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)C=N2.

What is the InChIKey of [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?

The InChIKey is NWDAZKKVBCXMHA-DFEMVVOJSA-N. The full InChI is InChI=1S/C25H34Cl2N8O16P4S4/c1-58-23-32-11-7(3-30-13(11)21(28)34-23)19-17(38)15(36)9(48-19)5-46-54(44,56)50-52(40,41)25(26,27)53(42,43)51-55(45,57)47-6-10-16(37)18(39)20(49-10)8-4-31-14-12(8)33-24(59-2)35-22(14)29/h3-4,7-10,15-20,36-39H,5-6H2,1-2H3,(H,40,41)(H,42,43)(H,44,56)(H,45,57)(H2,28,32,34)(H2,29,33,35)/t7?,8?,9-,10-,15-,16-,17-,18-,19+,20+,54?,55?/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid?

[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid has a molecular weight of 1025.66 g/mol, XLogP of 1.11, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5S)-5-(4-amino-2-methylsulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphinic acid is sourced from PubChem (CID 146030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).