5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H23N11O10P2S2 — CID 137132450

About 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137132450) has the molecular formula C20H23N11O10P2S2 and a molecular weight of 703.55 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137132450
• Molecular Formula: C20H23N11O10P2S2
• Molecular Weight: 703.55 g/mol
• Exact Mass: 703.05
• IUPAC Name: 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C20H23N11O10P2S2/c21-13-9-14(24-5-23-13)30(6-25-9)18-11-12-20(39-18,3-35-11)4-37-43(34,45)40-8-1-7(2-36-42(33,44)41-12)38-17(8)31-15-10(28-29-31)16(32)27-19(22)26-15/h5-8,11-12,17-18H,1-4H2,(H,33,44)(H,34,45)(H2,21,23,24)(H3,22,26,27,32)/t7-,8+,11+,12-,17+,18+,20+,42?,43?/m0/s1
• InChIKey: WMELFACDBNNVSE-ZXFLRALFSA-N
• XLogP: -1.28
• TPSA: 277.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.55
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137132450) is 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WMELFACDBNNVSE-ZXFLRALFSA-N. The full InChI is InChI=1S/C20H23N11O10P2S2/c21-13-9-14(24-5-23-13)30(6-25-9)18-11-12-20(39-18,3-35-11)4-37-43(34,45)40-8-1-7(2-36-42(33,44)41-12)38-17(8)31-15-10(28-29-31)16(32)27-19(22)26-15/h5-8,11-12,17-18H,1-4H2,(H,33,44)(H,34,45)(H2,21,23,24)(H3,22,26,27,32)/t7-,8+,11+,12-,17+,18+,20+,42?,43?/m0/s1.

What are the key properties of 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 703.55 g/mol, XLogP of -1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).