2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H22FN9O10P2S2 — CID 137102477

About 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137102477) has the molecular formula C20H22FN9O10P2S2 and a molecular weight of 693.53 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 137102477
• Molecular Formula: C20H22FN9O10P2S2
• Molecular Weight: 693.53 g/mol
• Exact Mass: 693.04
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C20H22FN9O10P2S2/c21-10-13-9(38-19(10)29-5-25-11-14(29)23-4-24-16(11)31)3-36-41(33,43)39-8-1-7(2-35-42(34,44)40-13)37-18(8)30-6-26-12-15(30)27-20(22)28-17(12)32/h4-10,13,18-19H,1-3H2,(H,33,43)(H,34,44)(H,23,24,31)(H3,22,27,28,32)/t7-,8+,9+,10-,13+,18+,19+,41?,42?/m0/s1
• InChIKey: MNOBWRORERSMME-IBYDMXRQSA-N
• XLogP: 0.43
• TPSA: 245.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	0.43
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 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137102477) is 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.

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

The InChIKey is MNOBWRORERSMME-IBYDMXRQSA-N. The full InChI is InChI=1S/C20H22FN9O10P2S2/c21-10-13-9(38-19(10)29-5-25-11-14(29)23-4-24-16(11)31)3-36-41(33,43)39-8-1-7(2-35-42(34,44)40-13)37-18(8)30-6-26-12-15(30)27-20(22)28-17(12)32/h4-10,13,18-19H,1-3H2,(H,33,43)(H,34,44)(H,23,24,31)(H3,22,27,28,32)/t7-,8+,9+,10-,13+,18+,19+,41?,42?/m0/s1.

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

2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 693.53 g/mol, XLogP of 0.43, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-hydroxy-3-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137102477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).