2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H25FN8O10P2S2 — CID 174026509

About 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 174026509) has the molecular formula C22H25FN8O10P2S2 and a molecular weight of 706.57 g/mol. Its IUPAC name is 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 174026509
• Molecular Formula: C22H25FN8O10P2S2
• Molecular Weight: 706.57 g/mol
• Exact Mass: 706.06
• IUPAC Name: 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1nc2c(ccn2[C@]2(F)CO[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(=O)(S)O[C@H]32)O[C@H]4n2ccc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C22H25FN8O10P2S2/c23-22(31-4-2-10-18(31)28-21(25)29-19(10)33)7-36-12-6-38-42(34,44)40-14-13(32)11(5-37-43(35,45)41-15(12)22)39-20(14)30-3-1-9-16(24)26-8-27-17(9)30/h1-4,8,11-15,20,32H,5-7H2,(H,34,44)(H,35,45)(H2,24,26,27)(H3,25,28,29,33)/t11-,12-,13-,14-,15-,20-,22-,42?,43?/m1/s1
• InChIKey: PXIOSLWLZILQFI-LFINCRBLSA-N
• XLogP: 0.69
• TPSA: 246.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.57
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
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 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 174026509) is 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(ccn2[C@]2(F)CO[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(=O)(S)O[C@H]32)O[C@H]4n2ccc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is PXIOSLWLZILQFI-LFINCRBLSA-N. The full InChI is InChI=1S/C22H25FN8O10P2S2/c23-22(31-4-2-10-18(31)28-21(25)29-19(10)33)7-36-12-6-38-42(34,44)40-14-13(32)11(5-37-43(35,45)41-15(12)22)39-20(14)30-3-1-9-16(24)26-8-27-17(9)30/h1-4,8,11-15,20,32H,5-7H2,(H,34,44)(H,35,45)(H2,24,26,27)(H3,25,28,29,33)/t11-,12-,13-,14-,15-,20-,22-,42?,43?/m1/s1.

What are the key properties of 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 706.57 g/mol, XLogP of 0.69, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(1R,6R,9S,10R,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-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-9-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 174026509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).