5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C22H25N9O13P2S — CID 155643420

About 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one

5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 155643420) has the molecular formula C22H25N9O13P2S and a molecular weight of 717.51 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 155643420
• Molecular Formula: C22H25N9O13P2S
• Molecular Weight: 717.51 g/mol
• Exact Mass: 717.08
• IUPAC Name: 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(O)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O3)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12
• InChI: InChI=1S/C22H25N9O13P2S/c1-37-11-7-2-39-45(33,34)44-16-14-20(31-6-27-10-17(23)25-5-26-18(10)31)42-22(16,3-38-14)4-40-46(35,36)43-12(11)13(41-7)15-8-9(30-47-15)19(32)29-21(24)28-8/h5-7,11-14,16,20H,2-4H2,1H3,(H,33,34)(H,35,36)(H2,23,25,26)(H3,24,28,29,32)/t7-,11-,12-,13-,14-,16+,20-,22-/m1/s1
• InChIKey: SLOVVDGVPGJYMN-CHCPNWFUSA-N
• XLogP: -0.48
• TPSA: 302.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.51
LogP ≤ 5	-0.48
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,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 155643420) is 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CO[C@H]1[C@H]2OP(=O)(O)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O3)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12.

What is the InChIKey of 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The InChIKey is SLOVVDGVPGJYMN-CHCPNWFUSA-N. The full InChI is InChI=1S/C22H25N9O13P2S/c1-37-11-7-2-39-45(33,34)44-16-14-20(31-6-27-10-17(23)25-5-26-18(10)31)42-22(16,3-38-14)4-40-46(35,36)43-12(11)13(41-7)15-8-9(30-47-15)19(32)29-21(24)28-8/h5-7,11-14,16,20H,2-4H2,1H3,(H,33,34)(H,35,36)(H2,23,25,26)(H3,24,28,29,32)/t7-,11-,12-,13-,14-,16+,20-,22-/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 717.51 g/mol, XLogP of -0.48, 3 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,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155643420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).