(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol

C21H24FN9O9P2S2 — CID 158276975

About (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol

(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol (PubChem CID 158276975) has the molecular formula C21H24FN9O9P2S2 and a molecular weight of 691.56 g/mol. Its IUPAC name is (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol.

Molecular Properties

• Compound Name: (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
• PubChem CID: 158276975
• Molecular Formula: C21H24FN9O9P2S2
• Molecular Weight: 691.56 g/mol
• Exact Mass: 691.06
• IUPAC Name: (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]1[C@@H]2F
• InChI: InChI=1S/C21H24FN9O9P2S2/c1-8-12-18(26-4-24-8)31(6-28-12)21-16-11(22)9(37-21)2-35-41(33,43)39-15-10(3-36-42(34,44)40-16)38-20(14(15)32)30-7-29-13-17(23)25-5-27-19(13)30/h4-7,9-11,14-16,20-21,32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,23,25,27)/t9-,10-,11-,14-,15-,16-,20-,21-,41?,42?/m1/s1
• InChIKey: SKPVBSVWPAXISC-YJWACTKPSA-N
• XLogP: 0.30
• TPSA: 229.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.56
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol?

The IUPAC name of (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol (CID 158276975) is (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol.

What is the SMILES notation for (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol?

The canonical SMILES for (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]1[C@@H]2F.

What is the InChIKey of (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol?

The InChIKey is SKPVBSVWPAXISC-YJWACTKPSA-N. The full InChI is InChI=1S/C21H24FN9O9P2S2/c1-8-12-18(26-4-24-8)31(6-28-12)21-16-11(22)9(37-21)2-35-41(33,43)39-15-10(3-36-42(34,44)40-16)38-20(14(15)32)30-7-29-13-17(23)25-5-27-19(13)30/h4-7,9-11,14-16,20-21,32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,23,25,27)/t9-,10-,11-,14-,15-,16-,20-,21-,41?,42?/m1/s1.

What are the key properties of (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol?

(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol has a molecular weight of 691.56 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol is sourced from PubChem (CID 158276975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).