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

C22H24N9O12P2S+ — CID 174139998

About 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 174139998) has the molecular formula C22H24N9O12P2S+ and a molecular weight of 700.50 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 174139998
• Molecular Formula: C22H24N9O12P2S+
• Molecular Weight: 700.50 g/mol
• Exact Mass: 700.07
• IUPAC Name: 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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]4O[P+](=O)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12
• InChI: InChI=1S/C22H23N9O12P2S/c1-36-11-7-2-38-44(33)42-16-14-20(31-6-27-10-17(23)25-5-26-18(10)31)41-22(16,3-37-14)4-39-45(34,35)43-12(11)13(40-7)15-8-9(30-46-15)19(32)29-21(24)28-8/h5-7,11-14,16,20H,2-4H2,1H3,(H5-,23,24,25,26,28,29,32,34,35)/p+1/t7-,11-,12-,13-,14-,16+,20-,22-/m1/s1
• InChIKey: RCKSIFAFJIUAIM-CHCPNWFUSA-O
• XLogP: 0.08
• TPSA: 282.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.50
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 174139998) is 5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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]4O[P+](=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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one?

The InChIKey is RCKSIFAFJIUAIM-CHCPNWFUSA-O. The full InChI is InChI=1S/C22H23N9O12P2S/c1-36-11-7-2-38-44(33)42-16-14-20(31-6-27-10-17(23)25-5-26-18(10)31)41-22(16,3-37-14)4-39-45(34,35)43-12(11)13(40-7)15-8-9(30-46-15)19(32)29-21(24)28-8/h5-7,11-14,16,20H,2-4H2,1H3,(H5-,23,24,25,26,28,29,32,34,35)/p+1/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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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 700.50 g/mol, XLogP of 0.08, 3 rotatable bonds, 4 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-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[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 174139998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).