2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one

C18H20FN9O8P2S3 — CID 146503102

About 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one

2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one (PubChem CID 146503102) has the molecular formula C18H20FN9O8P2S3 and a molecular weight of 667.56 g/mol. Its IUPAC name is 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one
• PubChem CID: 146503102
• Molecular Formula: C18H20FN9O8P2S3
• Molecular Weight: 667.56 g/mol
• Exact Mass: 667.01
• IUPAC Name: 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OCCn4nc(-c5cncs5)nc4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C18H20FN9O8P2S3/c19-11-8-4-33-37(30,39)32-2-1-28-10(23-14(26-28)9-3-21-7-41-9)5-34-38(31,40)36-13(11)17(35-8)27-6-22-12-15(27)24-18(20)25-16(12)29/h3,6-8,11,13,17H,1-2,4-5H2,(H,30,39)(H,31,40)(H3,20,24,25,29)/t8-,11-,13-,17-,37?,38?/m1/s1
• InChIKey: CGZKSKVWBBXSSR-NTVNVIJXSA-N
• XLogP: 1.56
• TPSA: 216.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
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,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one (CID 146503102) is 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OCCn4nc(-c5cncs5)nc4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one?

The InChIKey is CGZKSKVWBBXSSR-NTVNVIJXSA-N. The full InChI is InChI=1S/C18H20FN9O8P2S3/c19-11-8-4-33-37(30,39)32-2-1-28-10(23-14(26-28)9-3-21-7-41-9)5-34-38(31,40)36-13(11)17(35-8)27-6-22-12-15(27)24-18(20)25-16(12)29/h3,6-8,11,13,17H,1-2,4-5H2,(H,30,39)(H,31,40)(H3,20,24,25,29)/t8-,11-,13-,17-,37?,38?/m1/s1.

What are the key properties of 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one?

2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one has a molecular weight of 667.56 g/mol, XLogP of 1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,17R,19R,20R)-20-fluoro-3-hydroxy-14-oxo-14-sulfanyl-3-sulfanylidene-8-(1,3-thiazol-5-yl)-2,4,13,15,18-pentaoxa-7,9,10-triaza-3λ5,14λ5-diphosphatricyclo[15.2.1.06,10]icosa-6,8-dien-19-yl]-1H-purin-6-one is sourced from PubChem (CID 146503102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).