9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

C20H21F2N10O8P2S+ — CID 154951691

About 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (PubChem CID 154951691) has the molecular formula C20H21F2N10O8P2S+ and a molecular weight of 661.46 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• PubChem CID: 154951691
• Molecular Formula: C20H21F2N10O8P2S+
• Molecular Weight: 661.46 g/mol
• Exact Mass: 661.07
• IUPAC Name: 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P+](=O)O[C@@H]3[C@H](F)[C@@H](OCP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H20F2N10O8P2S/c21-8-12-7(37-18(8)31-4-29-10-14(23)25-2-27-16(10)31)1-36-41(33)39-13-9(22)20(35-6-42(34,43)40-12)38-19(13)32-5-30-11-15(24)26-3-28-17(11)32/h2-5,7-9,12-13,18-20H,1,6H2,(H4-,23,24,25,26,27,28,34,43)/p+1/t7-,8-,9+,12-,13-,18-,19-,20+,42?/m1/s1
• InChIKey: MJEXJFZIEUKVLG-NPXVUBHWSA-O
• XLogP: 0.99
• TPSA: 231.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.46
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
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 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (CID 154951691) is 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

What is the SMILES notation for 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The canonical SMILES for 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P+](=O)O[C@@H]3[C@H](F)[C@@H](OCP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The InChIKey is MJEXJFZIEUKVLG-NPXVUBHWSA-O. The full InChI is InChI=1S/C20H20F2N10O8P2S/c21-8-12-7(37-18(8)31-4-29-10-14(23)25-2-27-16(10)31)1-36-41(33)39-13-9(22)20(35-6-42(34,43)40-12)38-19(13)32-5-30-11-15(24)26-3-28-17(11)32/h2-5,7-9,12-13,18-20H,1,6H2,(H4-,23,24,25,26,27,28,34,43)/p+1/t7-,8-,9+,12-,13-,18-,19-,20+,42?/m1/s1.

What are the key properties of 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine has a molecular weight of 661.46 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is sourced from PubChem (CID 154951691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).