[(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid

C17H26N6O7S2 — CID 153295258

About [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid

[(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid (PubChem CID 153295258) has the molecular formula C17H26N6O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid
• PubChem CID: 153295258
• Molecular Formula: C17H26N6O7S2
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.13
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid
• SMILES: Nc1ncnc2c1c(SCC1(O)CCCCC1)nn2[C@@H]1O[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H26N6O7S2/c18-13-10-14(20-8-19-13)23(22-15(10)31-7-17(26)4-2-1-3-5-17)16-12(25)11(24)9(30-16)6-21-32(27,28)29/h8-9,11-12,16,21,24-26H,1-7H2,(H2,18,19,20)(H,27,28,29)/t9-,11-,12-,16-/m1/s1
• InChIKey: NFYOFGWRQMWJPW-UBEDBUPSSA-N
• XLogP: -0.79
• TPSA: 205.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid (CID 153295258) is [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid is Nc1ncnc2c1c(SCC1(O)CCCCC1)nn2[C@@H]1O[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid?

The InChIKey is NFYOFGWRQMWJPW-UBEDBUPSSA-N. The full InChI is InChI=1S/C17H26N6O7S2/c18-13-10-14(20-8-19-13)23(22-15(10)31-7-17(26)4-2-1-3-5-17)16-12(25)11(24)9(30-16)6-21-32(27,28)29/h8-9,11-12,16,21,24-26H,1-7H2,(H2,18,19,20)(H,27,28,29)/t9-,11-,12-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid?

[(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid has a molecular weight of 490.56 g/mol, XLogP of -0.79, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid is sourced from PubChem (CID 153295258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).