(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H24N10O8S2 — CID 131878226

About (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 131878226) has the molecular formula C20H24N10O8S2 and a molecular weight of 596.61 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 131878226
• Molecular Formula: C20H24N10O8S2
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.12
• IUPAC Name: (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(SSc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C20H24N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-36H,1-2H2,(H2,21,25,27)(H2,22,26,28)/t5-,6-,9+,10+,11-,12-,17-,18-/m1/s1
• InChIKey: OEJGRNJVLBXXLW-LJOALAIBSA-N
• XLogP: -2.85
• TPSA: 279.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 131878226) is (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(SSc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1.

What is the InChIKey of (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is OEJGRNJVLBXXLW-LJOALAIBSA-N. The full InChI is InChI=1S/C20H24N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-36H,1-2H2,(H2,21,25,27)(H2,22,26,28)/t5-,6-,9+,10+,11-,12-,17-,18-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 596.61 g/mol, XLogP of -2.85, 7 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 131878226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).