7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C20H23N9O11P2S3 — CID 163554989

About 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 163554989) has the molecular formula C20H23N9O11P2S3 and a molecular weight of 723.60 g/mol. Its IUPAC name is 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• PubChem CID: 163554989
• Molecular Formula: C20H23N9O11P2S3
• Molecular Weight: 723.60 g/mol
• Exact Mass: 723.02
• IUPAC Name: 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]3n1c(=O)sc2c(N)ncnc21
• InChI: InChI=1S/C20H23N9O11P2S3/c21-14-8-16(25-3-23-14)28(5-27-8)18-11-9(30)6(37-18)1-35-42(34,44)40-12-10(31)7(2-36-41(33,43)39-11)38-19(12)29-17-13(45-20(29)32)15(22)24-4-26-17/h3-7,9-12,18-19,30-31H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t6-,7-,9-,10-,11-,12-,18-,19-,41?,42?/m1/s1
• InChIKey: SFKQWQYFUYQNKW-YSPBKEEKSA-N
• XLogP: -1.38
• TPSA: 279.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.60
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 163554989) is 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]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,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]3n1c(=O)sc2c(N)ncnc21.

What is the InChIKey of 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The InChIKey is SFKQWQYFUYQNKW-YSPBKEEKSA-N. The full InChI is InChI=1S/C20H23N9O11P2S3/c21-14-8-16(25-3-23-14)28(5-27-8)18-11-9(30)6(37-18)1-35-42(34,44)40-12-10(31)7(2-36-41(33,43)39-11)38-19(12)29-17-13(45-20(29)32)15(22)24-4-26-17/h3-7,9-12,18-19,30-31H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t6-,7-,9-,10-,11-,12-,18-,19-,41?,42?/m1/s1.

What are the key properties of 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 723.60 g/mol, XLogP of -1.38, 2 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163554989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).