9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one

C19H21FN8O8P2S3 — CID 163951227

About 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one

9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one (PubChem CID 163951227) has the molecular formula C19H21FN8O8P2S3 and a molecular weight of 666.57 g/mol. Its IUPAC name is 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one
• PubChem CID: 163951227
• Molecular Formula: C19H21FN8O8P2S3
• Molecular Weight: 666.57 g/mol
• Exact Mass: 666.01
• IUPAC Name: 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(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/C19H21FN8O8P2S3/c1-9-23-17-14(18(29)24-9)22-7-27(17)19-15-13(20)10(35-19)5-33-37(30,39)32-3-2-28-12(6-34-38(31,40)36-15)25-16(26-28)11-4-21-8-41-11/h4,7-8,10,13,15,19H,2-3,5-6H2,1H3,(H,30,39)(H,31,40)(H,23,24,29)/t10-,13-,15-,19-,37?,38?/m1/s1
• InChIKey: UHRWSWGVVDMTKY-XHKSMQFLSA-N
• XLogP: 1.46
• TPSA: 193.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one (CID 163951227) is 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one is Cc1nc2c(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 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one?

The InChIKey is UHRWSWGVVDMTKY-XHKSMQFLSA-N. The full InChI is InChI=1S/C19H21FN8O8P2S3/c1-9-23-17-14(18(29)24-9)22-7-27(17)19-15-13(20)10(35-19)5-33-37(30,39)32-3-2-28-12(6-34-38(31,40)36-15)25-16(26-28)11-4-21-8-41-11/h4,7-8,10,13,15,19H,2-3,5-6H2,1H3,(H,30,39)(H,31,40)(H,23,24,29)/t10-,13-,15-,19-,37?,38?/m1/s1.

What are the key properties of 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one?

9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one has a molecular weight of 666.57 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,17R,19R,20R)-20-fluoro-3,14-dihydroxy-3,14-bis(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]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 163951227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).