2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C23H31N8O11P2S2+ — CID 155053062

About 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155053062) has the molecular formula C23H31N8O11P2S2+ and a molecular weight of 721.63 g/mol. Its IUPAC name is 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 155053062
• Molecular Formula: C23H31N8O11P2S2+
• Molecular Weight: 721.63 g/mol
• Exact Mass: 721.10
• IUPAC Name: 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CO[P+]1(S)OCC2OC(n3ccc4c(N)ncnc43)C(O)C2OP(O)(=S)OCC2OC(N3CCc4c3nc(N)[nH]c4=O)C(O1)C2O
• InChI: InChI=1S/C23H30N8O11P2S2/c1-36-44(46)38-7-12-15(14(33)21(40-12)30-4-2-9-17(24)26-8-27-18(9)30)41-43(35,45)37-6-11-13(32)16(42-44)22(39-11)31-5-3-10-19(31)28-23(25)29-20(10)34/h2,4,8,11-16,21-22,32-33,46H,3,5-7H2,1H3,(H5-,24,25,26,27,28,29,34,35,45)/p+1
• InChIKey: CBYQWFUGZPLMII-UHFFFAOYSA-O
• XLogP: -0.63
• TPSA: 257.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.63
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
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-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 155053062) is 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one is CO[P+]1(S)OCC2OC(n3ccc4c(N)ncnc43)C(O)C2OP(O)(=S)OCC2OC(N3CCc4c3nc(N)[nH]c4=O)C(O1)C2O.

What is the InChIKey of 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is CBYQWFUGZPLMII-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N8O11P2S2/c1-36-44(46)38-7-12-15(14(33)21(40-12)30-4-2-9-17(24)26-8-27-18(9)30)41-43(35,45)37-6-11-13(32)16(42-44)22(39-11)31-5-3-10-19(31)28-23(25)29-20(10)34/h2,4,8,11-16,21-22,32-33,46H,3,5-7H2,1H3,(H5-,24,25,26,27,28,29,34,35,45)/p+1.

What are the key properties of 2-amino-7-[8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12,18-trihydroxy-3-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 721.63 g/mol, XLogP of -0.63, 3 rotatable bonds, 7 hydrogen bond donors, and 19 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-methoxy-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155053062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).