(3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde

C23H27FN10O9P2S — CID 129203009

About (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde

(3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde (PubChem CID 129203009) has the molecular formula C23H27FN10O9P2S and a molecular weight of 700.54 g/mol. Its IUPAC name is (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde.

Molecular Properties

• Compound Name: (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde
• PubChem CID: 129203009
• Molecular Formula: C23H27FN10O9P2S
• Molecular Weight: 700.54 g/mol
• Exact Mass: 700.11
• IUPAC Name: (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde
• SMILES: COP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O[P@](=O)(C=S)OC[C@H]3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2C
• InChI: InChI=1S/C23H27FN10O9P2S/c1-10-11-3-39-45(36,37-2)43-17-12(41-22(13(17)24)33-7-31-14-18(25)27-5-29-20(14)33)4-38-44(35,9-46)42-16(10)23(40-11)34-8-32-15-19(26)28-6-30-21(15)34/h5-13,16-17,22-23H,3-4H2,1-2H3,(H2,25,27,29)(H2,26,28,30)/t10?,11?,12-,13?,16?,17?,22?,23?,44+,45?/m1/s1
• InChIKey: PNEDJVNINIXURR-RZWHKRGXSA-N
• XLogP: 2.32
• TPSA: 237.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde?

The IUPAC name of (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde (CID 129203009) is (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde.

What is the SMILES notation for (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde?

The canonical SMILES for (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde is COP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O[P@](=O)(C=S)OC[C@H]3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2C.

What is the InChIKey of (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde?

The InChIKey is PNEDJVNINIXURR-RZWHKRGXSA-N. The full InChI is InChI=1S/C23H27FN10O9P2S/c1-10-11-3-39-45(36,37-2)43-17-12(41-22(13(17)24)33-7-31-14-18(25)27-5-29-20(14)33)4-38-44(35,9-46)42-16(10)23(40-11)34-8-32-15-19(26)28-6-30-21(15)34/h5-13,16-17,22-23H,3-4H2,1-2H3,(H2,25,27,29)(H2,26,28,30)/t10?,11?,12-,13?,16?,17?,22?,23?,44+,45?/m1/s1.

What are the key properties of (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde?

(3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde has a molecular weight of 700.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde is sourced from PubChem (CID 129203009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).