[2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury

C16H19HgN6O4S- — CID 135873480

About [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury

[2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury (PubChem CID 135873480) has the molecular formula C16H19HgN6O4S- and a molecular weight of 592.02 g/mol. Its IUPAC name is [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury.

Molecular Properties

• Compound Name: [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury
• PubChem CID: 135873480
• Molecular Formula: C16H19HgN6O4S-
• Molecular Weight: 592.02 g/mol
• Exact Mass: 593.09
• IUPAC Name: [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury
• SMILES: NC1=N[C-](S[Hg]c2ccc(N)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2N1
• InChI: InChI=1S/C10H13N5O4S.C6H6N.Hg/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;7-6-4-2-1-3-5-6;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14);2-5H,7H2;/q-2;;+1/t3-,5-,6+,9-;;/m1../s1
• InChIKey: VIIOZZACTTWXFY-KKNRVDJNSA-N
• XLogP: -1.29
• TPSA: 164.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury?

The IUPAC name of [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury (CID 135873480) is [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury.

What is the SMILES notation for [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury?

The canonical SMILES for [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury is NC1=N[C-](S[Hg]c2ccc(N)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2N1.

What is the InChIKey of [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury?

The InChIKey is VIIOZZACTTWXFY-KKNRVDJNSA-N. The full InChI is InChI=1S/C10H13N5O4S.C6H6N.Hg/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;7-6-4-2-1-3-5-6;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14);2-5H,7H2;/q-2;;+1/t3-,5-,6+,9-;;/m1../s1.

What are the key properties of [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury?

[2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury has a molecular weight of 592.02 g/mol, XLogP of -1.29, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury is sourced from PubChem (CID 135873480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).