2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 159917232

About 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 159917232) has the molecular formula C22H28N10O13P2 and a molecular weight of 702.47 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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: 159917232
• Molecular Formula: C22H28N10O13P2
• Molecular Weight: 702.47 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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: CCO[C@@H]1C2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H28N10O13P2/c1-2-39-14-9-4-41-46(35,36)44-13-8(42-20(12(13)33)31-6-27-10-16(23)25-5-26-17(10)31)3-40-47(37,38)45-15(14)21(43-9)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)/t8-,9-,12+,13?,14+,15?,20-,21-/m1/s1
• InChIKey: NXXZIIPBSMWIQX-ZPUBDCECSA-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 159917232) is 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 CCO[C@@H]1C2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 NXXZIIPBSMWIQX-ZPUBDCECSA-N. The full InChI is InChI=1S/C22H28N10O13P2/c1-2-39-14-9-4-41-46(35,36)44-13-8(42-20(12(13)33)31-6-27-10-16(23)25-5-26-17(10)31)3-40-47(37,38)45-15(14)21(43-9)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)/t8-,9-,12+,13?,14+,15?,20-,21-/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-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 159917232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).