disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate

C20H22N10Na2O10P2S2 — CID 139291006

About disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate

disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate (PubChem CID 139291006) has the molecular formula C20H22N10Na2O10P2S2 and a molecular weight of 734.52 g/mol. Its IUPAC name is disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate.

Molecular Properties

• Compound Name: disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate
• PubChem CID: 139291006
• Molecular Formula: C20H22N10Na2O10P2S2
• Molecular Weight: 734.52 g/mol
• Exact Mass: 734.02
• IUPAC Name: disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C([O-])[C@@H](COP(=O)(S)O[C@H]2[C@H]1[O-])O[C@H]3n1cnc2c(N)ncnc21.[Na+].[Na+]
• InChI: InChI=1S/C20H22N10O10P2S2.2Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);;/q-2;2*+1/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?;;/m1../s1
• InChIKey: QSNYMJBPLDPGOV-LJFXOJISSA-N
• XLogP: -7.84
• TPSA: 278.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.52
LogP ≤ 5	-7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate?

The IUPAC name of disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate (CID 139291006) is disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate.

What is the SMILES notation for disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate?

The canonical SMILES for disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3C([O-])[C@@H](COP(=O)(S)O[C@H]2[C@H]1[O-])O[C@H]3n1cnc2c(N)ncnc21.[Na+].[Na+].

What is the InChIKey of disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate?

The InChIKey is QSNYMJBPLDPGOV-LJFXOJISSA-N. The full InChI is InChI=1S/C20H22N10O10P2S2.2Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);;/q-2;2*+1/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?;;/m1../s1.

What are the key properties of disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate?

disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate has a molecular weight of 734.52 g/mol, XLogP of -7.84, 2 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diolate is sourced from PubChem (CID 139291006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).