[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone

C17H15N5O7S — CID 87923786

About [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone (PubChem CID 87923786) has the molecular formula C17H15N5O7S and a molecular weight of 433.40 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone
• PubChem CID: 87923786
• Molecular Formula: C17H15N5O7S
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.07
• IUPAC Name: [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone
• SMILES: Nc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](C(O)=S(=O)=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H15N5O7S/c18-14-9-15(20-6-19-14)22(7-21-9)17(12(24)8-4-2-1-3-5-8)13(25)10(23)11(29-17)16(26)30(27)28/h1-7,10-11,13,23,25-26H,(H2,18,19,20)/t10-,11+,13-,17-/m1/s1
• InChIKey: VGCLKSHMIFBBPZ-WYFUGZQLSA-N
• XLogP: -1.37
• TPSA: 190.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.40
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone?

The IUPAC name of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone (CID 87923786) is [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone.

What is the SMILES notation for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone?

The canonical SMILES for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone is Nc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](C(O)=S(=O)=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone?

The InChIKey is VGCLKSHMIFBBPZ-WYFUGZQLSA-N. The full InChI is InChI=1S/C17H15N5O7S/c18-14-9-15(20-6-19-14)22(7-21-9)17(12(24)8-4-2-1-3-5-8)13(25)10(23)11(29-17)16(26)30(27)28/h1-7,10-11,13,23,25-26H,(H2,18,19,20)/t10-,11+,13-,17-/m1/s1.

What are the key properties of [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone?

[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone has a molecular weight of 433.40 g/mol, XLogP of -1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-[hydroxy(sulfonyl)methyl]oxolan-2-yl]-phenylmethanone is sourced from PubChem (CID 87923786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).