9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine

C21H24F2N10O7P2S2 — CID 157448510

About 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine

9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine (PubChem CID 157448510) has the molecular formula C21H24F2N10O7P2S2 and a molecular weight of 692.56 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine
• PubChem CID: 157448510
• Molecular Formula: C21H24F2N10O7P2S2
• Molecular Weight: 692.56 g/mol
• Exact Mass: 692.07
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41?,42?/m1/s1
• InChIKey: TYYDPOXHOPCCQR-JEJMDKNSSA-N
• XLogP: 1.22
• TPSA: 225.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine (CID 157448510) is 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine?

The InChIKey is TYYDPOXHOPCCQR-JEJMDKNSSA-N. The full InChI is InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41?,42?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine?

9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine has a molecular weight of 692.56 g/mol, XLogP of 1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine is sourced from PubChem (CID 157448510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).