1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

About 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 139424592) has the molecular formula C20H25N7O11P2S2 and a molecular weight of 665.54 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
PubChem CID	139424592
Molecular Formula	C20H25N7O11P2S2
Molecular Weight	665.54 g/mol
Exact Mass	665.05
IUPAC Name	1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
SMILES	CO[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChI	InChI=1S/C20H25N7O11P2S2/c1-32-16-15-11(36-19(16)26-3-2-12(28)25-20(26)29)6-34-39(30,41)37-9-4-13(35-10(9)5-33-40(31,42)38-15)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19H,4-6H2,1H3,(H,30,41)(H,31,42)(H2,21,22,23)(H,25,28,29)/t9-,10+,11+,13+,15+,16+,19+,39?,40?/m0/s1
InChIKey	UYBNUEGYZWZIRG-KOAHMDHGSA-N
XLogP	0.23
TPSA	226.39 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 139424592) is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(=S)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is UYBNUEGYZWZIRG-KOAHMDHGSA-N. The full InChI is InChI=1S/C20H25N7O11P2S2/c1-32-16-15-11(36-19(16)26-3-2-12(28)25-20(26)29)6-34-39(30,41)37-9-4-13(35-10(9)5-33-40(31,42)38-15)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19H,4-6H2,1H3,(H,30,41)(H,31,42)(H2,21,22,23)(H,25,28,29)/t9-,10+,11+,13+,15+,16+,19+,39?,40?/m0/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 665.54 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 139424592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).