8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol

C20H22FN10O9P2S+ — CID 147741338

About 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol

8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol (PubChem CID 147741338) has the molecular formula C20H22FN10O9P2S+ and a molecular weight of 659.47 g/mol. Its IUPAC name is 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol.

Molecular Properties

• Compound Name: 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol
• PubChem CID: 147741338
• Molecular Formula: C20H22FN10O9P2S+
• Molecular Weight: 659.47 g/mol
• Exact Mass: 659.07
• IUPAC Name: 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(F)C(CO[P+](=O)OC2C1O)OC3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H21FN10O9P2S/c21-9-7-1-35-41(33)39-13-8(38-19(12(13)32)30-5-28-10-15(22)24-3-26-17(10)30)2-36-42(34,43)40-14(9)20(37-7)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32H,1-2H2,(H4-,22,23,24,25,26,27,34,43)/p+1
• InChIKey: YPVDYTKDJOZXCQ-UHFFFAOYSA-O
• XLogP: 0.02
• TPSA: 252.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.47
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol?

The IUPAC name of 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol (CID 147741338) is 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol.

What is the SMILES notation for 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol?

The canonical SMILES for 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol is Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(F)C(CO[P+](=O)OC2C1O)OC3n1cnc2c(N)ncnc21.

What is the InChIKey of 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol?

The InChIKey is YPVDYTKDJOZXCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN10O9P2S/c21-9-7-1-35-41(33)39-13-8(38-19(12(13)32)30-5-28-10-15(22)24-3-26-17(10)30)2-36-42(34,43)40-14(9)20(37-7)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32H,1-2H2,(H4-,22,23,24,25,26,27,34,43)/p+1.

What are the key properties of 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol?

8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol has a molecular weight of 659.47 g/mol, XLogP of 0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol is sourced from PubChem (CID 147741338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).