2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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

C22H28N10O13P2 — CID 155053101

About 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 155053101) has the molecular formula C22H28N10O13P2 and a molecular weight of 702.47 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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: 155053101
• Molecular Formula: C22H28N10O13P2
• Molecular Weight: 702.47 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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: CCOC1C2OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(OP(=O)(O)OCC2OC1n1cnc2c(N)ncnc21)C3O
• InChI: InChI=1S/C22H28N10O13P2/c1-2-39-15-13-9(43-21(15)31-6-27-10-16(23)25-5-26-17(10)31)4-41-47(37,38)45-14-12(33)8(3-40-46(35,36)44-13)42-20(14)32-7-28-11-18(32)29-22(24)30-19(11)34/h5-9,12-15,20-21,33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34)
• InChIKey: ISTVWSLVIJPGIT-UHFFFAOYSA-N
• XLogP: -1.30
• TPSA: 318.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.47
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 155053101) is 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 CCOC1C2OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(OP(=O)(O)OCC2OC1n1cnc2c(N)ncnc21)C3O.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 ISTVWSLVIJPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O13P2/c1-2-39-15-13-9(43-21(15)31-6-27-10-16(23)25-5-26-17(10)31)4-41-47(37,38)45-14-12(33)8(3-40-46(35,36)44-13)42-20(14)32-7-28-11-18(32)29-22(24)30-19(11)34/h5-9,12-15,20-21,33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34).

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 702.47 g/mol, XLogP of -1.30, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-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 155053101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).