5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C18H21F2N11O6P2S2 — CID 174011401

About 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 174011401) has the molecular formula C18H21F2N11O6P2S2 and a molecular weight of 651.51 g/mol. Its IUPAC name is 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 174011401
• Molecular Formula: C18H21F2N11O6P2S2
• Molecular Weight: 651.51 g/mol
• Exact Mass: 651.06
• IUPAC Name: 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CSC1OPC2[C@@H](COP(O)(=S)O[C@@H](n3nnc4c(=O)[nH]c(N)nc43)[C@@H]1F)O[C@@H](n1cnc3c(N)ncnc31)[C@H]2F
• InChI: InChI=1S/C18H21F2N11O6P2S2/c1-41-17-7(20)16(31-13-9(28-29-31)14(32)27-18(22)26-13)37-39(33,40)34-2-5-10(38-36-17)6(19)15(35-5)30-4-25-8-11(21)23-3-24-12(8)30/h3-7,10,15-17,38H,2H2,1H3,(H,33,40)(H2,21,23,24)(H3,22,26,27,32)/t5-,6+,7+,10?,15-,16-,17?,39?/m1/s1
• InChIKey: RFEYBSQJUKDKCE-IFNRWZCKSA-N
• XLogP: 0.52
• TPSA: 229.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.51
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 174011401) is 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CSC1OPC2[C@@H](COP(O)(=S)O[C@@H](n3nnc4c(=O)[nH]c(N)nc43)[C@@H]1F)O[C@@H](n1cnc3c(N)ncnc31)[C@H]2F.

What is the InChIKey of 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is RFEYBSQJUKDKCE-IFNRWZCKSA-N. The full InChI is InChI=1S/C18H21F2N11O6P2S2/c1-41-17-7(20)16(31-13-9(28-29-31)14(32)27-18(22)26-13)37-39(33,40)34-2-5-10(38-36-17)6(19)15(35-5)30-4-25-8-11(21)23-3-24-12(8)30/h3-7,10,15-17,38H,2H2,1H3,(H,33,40)(H2,21,23,24)(H3,22,26,27,32)/t5-,6+,7+,10?,15-,16-,17?,39?/m1/s1.

What are the key properties of 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 651.51 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 174011401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).