2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H21F2N9O10P2S2 — CID 137132503

About 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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 137132503) has the molecular formula C20H21F2N9O10P2S2 and a molecular weight of 711.52 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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: 137132503
• Molecular Formula: C20H21F2N9O10P2S2
• Molecular Weight: 711.52 g/mol
• Exact Mass: 711.03
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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]2[C@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C20H21F2N9O10P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)30-4-26-10-14(30)24-3-25-16(10)32)2-37-43(35,45)41-13(8)19(38-6)31-5-27-11-15(31)28-20(23)29-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H,24,25,32)(H3,23,28,29,33)/t6-,7-,8+,9+,12-,13-,18-,19-,42?,43?/m1/s1
• InChIKey: FWVIDSMWSFHGGV-PNBKMOOBSA-N
• XLogP: 0.38
• TPSA: 245.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.52
LogP ≤ 5	0.38
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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137132503) is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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]2[C@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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 FWVIDSMWSFHGGV-PNBKMOOBSA-N. The full InChI is InChI=1S/C20H21F2N9O10P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)30-4-26-10-14(30)24-3-25-16(10)32)2-37-43(35,45)41-13(8)19(38-6)31-5-27-11-15(31)28-20(23)29-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H,24,25,32)(H3,23,28,29,33)/t6-,7-,8+,9+,12-,13-,18-,19-,42?,43?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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 711.52 g/mol, XLogP of 0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-9,18-difluoro-3-hydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-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 137132503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).