2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H24N10O11P2S3 — CID 139295100

About 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 139295100) has the molecular formula C20H24N10O11P2S3 and a molecular weight of 738.62 g/mol. Its IUPAC name is 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 139295100
• Molecular Formula: C20H24N10O11P2S3
• Molecular Weight: 738.62 g/mol
• Exact Mass: 738.03
• IUPAC Name: 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(=S)(S)OC4C(COP(O)(=S)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O11P2S3/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-6(39-17)2-37-43(45,46)41-12-5(1-36-42(35,44)40-11)38-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,44)(H,45,46)(H3,21,25,27,33)(H3,22,26,28,34)
• InChIKey: ADLPOZYCJNQDRM-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 295.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.62
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	8
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 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 139295100) is 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=S)(S)OC4C(COP(O)(=S)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is ADLPOZYCJNQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N10O11P2S3/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-6(39-17)2-37-43(45,46)41-12-5(1-36-42(35,44)40-11)38-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,44)(H,45,46)(H3,21,25,27,33)(H3,22,26,28,34).

What are the key properties of 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 738.62 g/mol, XLogP of -1.88, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 139295100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).