[(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate

C26H33FN10O16P2 — CID 137200225

About [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate

[(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate (PubChem CID 137200225) has the molecular formula C26H33FN10O16P2 and a molecular weight of 822.55 g/mol. Its IUPAC name is [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
• PubChem CID: 137200225
• Molecular Formula: C26H33FN10O16P2
• Molecular Weight: 822.55 g/mol
• Exact Mass: 822.15
• IUPAC Name: [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
• SMILES: COP1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(=O)(OCOC(=O)OC(C)C)OC[C@H]3OC(n4cnc5c(=O)[nH]c(N)nc54)C(F)C3O1)C2O
• InChI: InChI=1S/C26H33FN10O16P2/c1-9(2)49-26(41)45-8-48-55(43)47-5-11-16(12(27)22(51-11)36-6-30-13-18(36)32-24(28)34-20(13)39)52-54(42,44-3)46-4-10-15(38)17(53-55)23(50-10)37-7-31-14-19(37)33-25(29)35-21(14)40/h6-7,9-12,15-17,22-23,38H,4-5,8H2,1-3H3,(H3,28,32,34,39)(H3,29,33,35,40)/t10?,11-,12?,15?,16?,17?,22?,23?,54?,55?/m1/s1
• InChIKey: OSUOWKQBARZZHL-FZDDYYPWSA-N
• XLogP: 0.13
• TPSA: 342.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.55
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate (CID 137200225) is [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate is COP1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(=O)(OCOC(=O)OC(C)C)OC[C@H]3OC(n4cnc5c(=O)[nH]c(N)nc54)C(F)C3O1)C2O.

What is the InChIKey of [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate?

The InChIKey is OSUOWKQBARZZHL-FZDDYYPWSA-N. The full InChI is InChI=1S/C26H33FN10O16P2/c1-9(2)49-26(41)45-8-48-55(43)47-5-11-16(12(27)22(51-11)36-6-30-13-18(36)32-24(28)34-20(13)39)52-54(42,44-3)46-4-10-15(38)17(53-55)23(50-10)37-7-31-14-19(37)33-25(29)35-21(14)40/h6-7,9-12,15-17,22-23,38H,4-5,8H2,1-3H3,(H3,28,32,34,39)(H3,29,33,35,40)/t10?,11-,12?,15?,16?,17?,22?,23?,54?,55?/m1/s1.

What are the key properties of [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate?

[(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 822.55 g/mol, XLogP of 0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 137200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).