[(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C18H22N6O6S2 — CID 151053744

About [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 151053744) has the molecular formula C18H22N6O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 151053744
• Molecular Formula: C18H22N6O6S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.10
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• SMILES: C[C@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12)c1ccccc1
• InChI: InChI=1S/C18H22N6O6S2/c1-9(10-5-3-2-4-6-10)31-17-12-15(19)21-8-22-16(12)24(23-17)18-14(26)13(25)11(30-18)7-29-32(20,27)28/h2-6,8-9,11,13-14,18,25-26H,7H2,1H3,(H2,19,21,22)(H2,20,27,28)/t9-,11+,13+,14+,18+/m0/s1
• InChIKey: MERAJHAIEGWCIZ-OEYKEUIASA-N
• XLogP: 0.10
• TPSA: 188.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 151053744) is [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is C[C@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is MERAJHAIEGWCIZ-OEYKEUIASA-N. The full InChI is InChI=1S/C18H22N6O6S2/c1-9(10-5-3-2-4-6-10)31-17-12-15(19)21-8-22-16(12)24(23-17)18-14(26)13(25)11(30-18)7-29-32(20,27)28/h2-6,8-9,11,13-14,18,25-26H,7H2,1H3,(H2,19,21,22)(H2,20,27,28)/t9-,11+,13+,14+,18+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

[(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 482.54 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 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-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 151053744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).