7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C21H22F2N8O10P2S2 — CID 172874964

About 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 172874964) has the molecular formula C21H22F2N8O10P2S2 and a molecular weight of 710.53 g/mol. Its IUPAC name is 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 172874964
• Molecular Formula: C21H22F2N8O10P2S2
• Molecular Weight: 710.53 g/mol
• Exact Mass: 710.03
• IUPAC Name: 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(O)C(COP(=O)(S)OC2C1F)OC3n1cc(F)c2c(=O)[nH]cnc21
• InChI: InChI=1S/C21H22F2N8O10P2S2/c22-7-1-30(17-10(7)19(33)28-5-26-17)21-15-13(32)8(38-21)2-36-42(34,44)40-14-9(3-37-43(35,45)41-15)39-20(11(14)23)31-6-29-12-16(24)25-4-27-18(12)31/h1,4-6,8-9,11,13-15,20-21,32H,2-3H2,(H,34,44)(H,35,45)(H2,24,25,27)(H,26,28,33)
• InChIKey: SIIGKCBSQKWSLM-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 233.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.53
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 172874964) is 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(O)C(COP(=O)(S)OC2C1F)OC3n1cc(F)c2c(=O)[nH]cnc21.

What is the InChIKey of 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is SIIGKCBSQKWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O10P2S2/c22-7-1-30(17-10(7)19(33)28-5-26-17)21-15-13(32)8(38-21)2-36-42(34,44)40-14-9(3-37-43(35,45)41-15)39-20(11(14)23)31-6-29-12-16(24)25-4-27-18(12)31/h1,4-6,8-9,11,13-15,20-21,32H,2-3H2,(H,34,44)(H,35,45)(H2,24,25,27)(H,26,28,33).

What are the key properties of 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 710.53 g/mol, XLogP of 0.85, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-(6-aminopurin-9-yl)-9-fluoro-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]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 172874964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).