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

C21H22F2N8O10P2S3 — CID 174010261

About 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 174010261) has the molecular formula C21H22F2N8O10P2S3 and a molecular weight of 742.60 g/mol. Its IUPAC name is 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 174010261
• Molecular Formula: C21H22F2N8O10P2S3
• Molecular Weight: 742.60 g/mol
• Exact Mass: 742.01
• IUPAC Name: 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]cnc2c1c(F)cn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NS)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
• InChI: InChI=1S/C21H22F2N8O10P2S3/c22-7-1-30(17-10(7)19(33)27-5-25-17)21-15-13(32)8(38-21)2-36-42(34,45)40-14-9(3-37-43(35,46)41-15)39-20(11(14)23)31-6-28-12-16(29-44)24-4-26-18(12)31/h1,4-6,8-9,11,13-15,20-21,32,44H,2-3H2,(H,34,45)(H,35,46)(H,24,26,29)(H,25,27,33)/t8-,9-,11-,13-,14-,15-,20-,21-,42?,43?/m1/s1
• InChIKey: CBXIWEWTCHJSTE-MRPAKQHUSA-N
• XLogP: 1.53
• TPSA: 219.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.60
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
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 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 174010261) is 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(F)cn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NS)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O.

What is the InChIKey of 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is CBXIWEWTCHJSTE-MRPAKQHUSA-N. The full InChI is InChI=1S/C21H22F2N8O10P2S3/c22-7-1-30(17-10(7)19(33)27-5-25-17)21-15-13(32)8(38-21)2-36-42(34,45)40-14-9(3-37-43(35,46)41-15)39-20(11(14)23)31-6-28-12-16(29-44)24-4-26-18(12)31/h1,4-6,8-9,11,13-15,20-21,32,44H,2-3H2,(H,34,45)(H,35,46)(H,24,26,29)(H,25,27,33)/t8-,9-,11-,13-,14-,15-,20-,21-,42?,43?/m1/s1.

What are the key properties of 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 742.60 g/mol, XLogP of 1.53, 3 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-8-[6-(sulfanylamino)purin-9-yl]-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 174010261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).