9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

About 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 148776797) has the molecular formula C20H22FN9O10P2S and a molecular weight of 661.46 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
PubChem CID	148776797
Molecular Formula	C20H22FN9O10P2S
Molecular Weight	661.46 g/mol
Exact Mass	661.07
IUPAC Name	9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
SMILES	Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O1
InChI	InChI=1S/C20H22FN9O10P2S/c21-12-15-10(38-20(12)30-7-28-14-18(30)25-5-26-19(14)31)3-36-42(34,43)39-8-1-11(37-9(8)2-35-41(32,33)40-15)29-6-27-13-16(22)23-4-24-17(13)29/h4-12,15,20H,1-3H2,(H,32,33)(H,34,43)(H2,22,23,24)(H,25,26,31)/t8-,9+,10+,11+,12+,15+,20+,42?/m0/s1
InChIKey	OJNIATSFFSKUSP-RYIYXQTNSA-N
XLogP	0.20
TPSA	246.10 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	2
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.46
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 148776797) is 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O1.

What is the InChIKey of 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is OJNIATSFFSKUSP-RYIYXQTNSA-N. The full InChI is InChI=1S/C20H22FN9O10P2S/c21-12-15-10(38-20(12)30-7-28-14-18(30)25-5-26-19(14)31)3-36-42(34,43)39-8-1-11(37-9(8)2-35-41(32,33)40-15)29-6-27-13-16(22)23-4-24-17(13)29/h4-12,15,20H,1-3H2,(H,32,33)(H,34,43)(H2,22,23,24)(H,25,26,31)/t8-,9+,10+,11+,12+,15+,20+,42?/m0/s1.

What are the key properties of 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 661.46 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 148776797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).