2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H24N10O10P2S2 — CID 159909091

About 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 159909091) has the molecular formula C20H24N10O10P2S2 and a molecular weight of 690.55 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 159909091
• Molecular Formula: C20H24N10O10P2S2
• Molecular Weight: 690.55 g/mol
• Exact Mass: 690.06
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O10P2S2/c21-15-11-16(24-4-23-15)29(5-25-11)10-1-7-8(37-10)2-35-42(34,44)40-14-13(31)9(3-36-41(33,43)39-7)38-19(14)30-6-26-12-17(30)27-20(22)28-18(12)32/h4-10,13-14,19,31H,1-3H2,(H,33,43)(H,34,44)(H2,21,23,24)(H3,22,27,28,32)/t7-,8+,9+,10+,13+,14+,19+,41?,42?/m0/s1
• InChIKey: NWYJEXFQCOWSKR-IQWCUOAWSA-N
• XLogP: -0.26
• TPSA: 272.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.55
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 159909091) is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is NWYJEXFQCOWSKR-IQWCUOAWSA-N. The full InChI is InChI=1S/C20H24N10O10P2S2/c21-15-11-16(24-4-23-15)29(5-25-11)10-1-7-8(37-10)2-35-42(34,44)40-14-13(31)9(3-36-41(33,43)39-7)38-19(14)30-6-26-12-17(30)27-20(22)28-18(12)32/h4-10,13-14,19,31H,1-3H2,(H,33,43)(H,34,44)(H2,21,23,24)(H3,22,27,28,32)/t7-,8+,9+,10+,13+,14+,19+,41?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 690.55 g/mol, XLogP of -0.26, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 159909091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).