2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C21H25N9O13P2 — CID 160560412

About 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 160560412) has the molecular formula C21H25N9O13P2 and a molecular weight of 673.43 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 160560412
• Molecular Formula: C21H25N9O13P2
• Molecular Weight: 673.43 g/mol
• Exact Mass: 673.10
• IUPAC Name: 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4OCP(=O)(O)OC2[C@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O13P2/c22-7-1-2-24-14-8(7)25-3-29(14)17-10(31)13-20(40-17)39-6-44(34,35)42-12-11(32)19(38-5-45(36,37)43-13)41-18(12)30-4-26-9-15(30)27-21(23)28-16(9)33/h1-4,10-13,17-20,31-32H,5-6H2,(H2,22,24)(H,34,35)(H,36,37)(H3,23,27,28,33)/t10?,11-,12?,13-,17-,18-,19+,20+/m1/s1
• InChIKey: DUPDHBORFRBCRA-JEWRPXQZSA-N
• XLogP: -1.74
• TPSA: 316.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.43
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 160560412) is 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4OCP(=O)(O)OC2[C@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is DUPDHBORFRBCRA-JEWRPXQZSA-N. The full InChI is InChI=1S/C21H25N9O13P2/c22-7-1-2-24-14-8(7)25-3-29(14)17-10(31)13-20(40-17)39-6-44(34,35)42-12-11(32)19(38-5-45(36,37)43-13)41-18(12)30-4-26-9-15(30)27-21(23)28-16(9)33/h1-4,10-13,17-20,31-32H,5-6H2,(H2,22,24)(H,34,35)(H,36,37)(H3,23,27,28,33)/t10?,11-,12?,13-,17-,18-,19+,20+/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 673.43 g/mol, XLogP of -1.74, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 160560412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).