2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C22H26N10O14P2 — CID 136654150

About 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 136654150) has the molecular formula C22H26N10O14P2 and a molecular weight of 716.45 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 136654150
• Molecular Formula: C22H26N10O14P2
• Molecular Weight: 716.45 g/mol
• Exact Mass: 716.11
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC=Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N10O14P2/c1-2-24-22-28-16-10(18(36)30-22)26-6-32(16)20-12(34)14-8(44-20)4-42-47(37,38)45-13-7(3-41-48(39,40)46-14)43-19(11(13)33)31-5-25-9-15(31)27-21(23)29-17(9)35/h2,5-8,11-14,19-20,33-34H,3-4H2,1H3,(H,37,38)(H,39,40)(H,28,30,36)(H3,23,27,29,35)/t7-,8-,11?,12?,13+,14+,19-,20-/m1/s1
• InChIKey: RKSVXMCBBJFYRD-WKHPZNKTSA-N
• XLogP: -1.91
• TPSA: 335.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.45
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 136654150) is 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is CC=Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is RKSVXMCBBJFYRD-WKHPZNKTSA-N. The full InChI is InChI=1S/C22H26N10O14P2/c1-2-24-22-28-16-10(18(36)30-22)26-6-32(16)20-12(34)14-8(44-20)4-42-47(37,38)45-13-7(3-41-48(39,40)46-14)43-19(11(13)33)31-5-25-9-15(31)27-21(23)29-17(9)35/h2,5-8,11-14,19-20,33-34H,3-4H2,1H3,(H,37,38)(H,39,40)(H,28,30,36)(H3,23,27,29,35)/t7-,8-,11?,12?,13+,14+,19-,20-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 716.45 g/mol, XLogP of -1.91, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 136654150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).