2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H26N8O10P2S2 — CID 166753738

About 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166753738) has the molecular formula C22H26N8O10P2S2 and a molecular weight of 688.58 g/mol. Its IUPAC name is 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 166753738
• Molecular Formula: C22H26N8O10P2S2
• Molecular Weight: 688.58 g/mol
• Exact Mass: 688.07
• IUPAC Name: 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1nc2c(ccn2C2OC3COP(O)(=S)OC4C(COP(S)OC2C3O)OC(n2ccc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N8O10P2S2/c23-16-8-1-3-29(17(8)26-7-25-16)20-13(32)14-11(38-20)5-35-41(43)39-15-12(31)10(6-36-42(34,44)40-14)37-21(15)30-4-2-9-18(30)27-22(24)28-19(9)33/h1-4,7,10-15,20-21,31-32,43H,5-6H2,(H,34,44)(H2,23,25,26)(H3,24,27,28,33)
• InChIKey: KLHIBELPOJAGKU-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 249.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.58
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166753738) is 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(ccn2C2OC3COP(O)(=S)OC4C(COP(S)OC2C3O)OC(n2ccc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is KLHIBELPOJAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O10P2S2/c23-16-8-1-3-29(17(8)26-7-25-16)20-13(32)14-11(38-20)5-35-41(43)39-15-12(31)10(6-36-42(34,44)40-14)37-21(15)30-4-2-9-18(30)27-22(24)28-19(9)33/h1-4,7,10-15,20-21,31-32,43H,5-6H2,(H,34,44)(H2,23,25,26)(H3,24,27,28,33).

What are the key properties of 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 688.58 g/mol, XLogP of 0.04, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166753738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).