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

C20H23N9O12P2S3 — CID 162769632

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

5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 162769632) has the molecular formula C20H23N9O12P2S3 and a molecular weight of 739.60 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• PubChem CID: 162769632
• Molecular Formula: C20H23N9O12P2S3
• Molecular Weight: 739.60 g/mol
• Exact Mass: 739.01
• IUPAC Name: 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• SMILES: Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H23N9O12P2S3/c21-13-7-14(24-3-23-13)28(4-25-7)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)29-15-12(46-20(29)33)16(32)27-19(22)26-15/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: RERWEGVLMBJVLJ-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 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

The IUPAC name of 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 162769632) is 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

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

The canonical SMILES for 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

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

The InChIKey is RERWEGVLMBJVLJ-MQMYGSAZSA-N. The full InChI is InChI=1S/C20H23N9O12P2S3/c21-13-7-14(24-3-23-13)28(4-25-7)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)29-15-12(46-20(29)33)16(32)27-19(22)26-15/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 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione 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 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 162769632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).