7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C20H23N9O12P2S3 — CID 162769564

About 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 162769564) has the molecular formula C20H23N9O12P2S3 and a molecular weight of 739.60 g/mol. Its IUPAC name is 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• PubChem CID: 162769564
• Molecular Formula: C20H23N9O12P2S3
• Molecular Weight: 739.60 g/mol
• Exact Mass: 739.01
• IUPAC Name: 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5c(=O)sc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H23N9O12P2S3/c21-13-12-15(24-3-23-13)29(20(33)46-12)17-9(31)10-6(39-17)2-37-43(35,45)41-11-8(30)5(1-36-42(34,44)40-10)38-18(11)28-4-25-7-14(28)26-19(22)27-16(7)32/h3-6,8-11,17-18,30-31H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,26,27,32)/t5-,6-,8-,9-,10-,11-,17-,18-,42?,43?/m1/s1
• InChIKey: WSBUXSUUBHTRFE-MQMYGSAZSA-N
• XLogP: -1.26
• TPSA: 296.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.60
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 162769564) is 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5c(=O)sc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The InChIKey is WSBUXSUUBHTRFE-MQMYGSAZSA-N. The full InChI is InChI=1S/C20H23N9O12P2S3/c21-13-12-15(24-3-23-13)29(20(33)46-12)17-9(31)10-6(39-17)2-37-43(35,45)41-11-8(30)5(1-36-42(34,44)40-10)38-18(11)28-4-25-7-14(28)26-19(22)27-16(7)32/h3-6,8-11,17-18,30-31H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,26,27,32)/t5-,6-,8-,9-,10-,11-,17-,18-,42?,43?/m1/s1.

What are the key properties of 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 739.60 g/mol, XLogP of -1.26, 2 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162769564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).