2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H26N10O13P2 — CID 155053142

About 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155053142) has the molecular formula C22H26N10O13P2 and a molecular weight of 700.45 g/mol. Its IUPAC name is 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155053142
• Molecular Formula: C22H26N10O13P2
• Molecular Weight: 700.45 g/mol
• Exact Mass: 700.12
• IUPAC Name: 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(N2CNc3c2ncn2ccnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N10O13P2/c23-22-28-18-11(19(35)29-22)26-7-32(18)21-15-12(33)8(42-21)3-40-46(36,37)44-14-9(4-41-47(38,39)45-15)43-20(13(14)34)31-6-25-10-16-24-1-2-30(16)5-27-17(10)31/h1-2,5,7-9,12-15,20-21,25,33-34H,3-4,6H2,(H,36,37)(H,38,39)(H3,23,28,29,35)
• InChIKey: AZNDCKLWXSMNLK-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 305.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.45
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	7
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 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155053142) is 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-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-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(N2CNc3c2ncn2ccnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is AZNDCKLWXSMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O13P2/c23-22-28-18-11(19(35)29-22)26-7-32(18)21-15-12(33)8(42-21)3-40-46(36,37)44-14-9(4-41-47(38,39)45-15)43-20(13(14)34)31-6-25-10-16-24-1-2-30(16)5-27-17(10)31/h1-2,5,7-9,12-15,20-21,25,33-34H,3-4,6H2,(H,36,37)(H,38,39)(H3,23,28,29,35).

What are the key properties of 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 700.45 g/mol, XLogP of -2.00, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(1,2-dihydroimidazo[2,1-f]purin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155053142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).