2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid

C22H26N10O16P2 — CID 135961762

About 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid

2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid (PubChem CID 135961762) has the molecular formula C22H26N10O16P2 and a molecular weight of 748.45 g/mol. Its IUPAC name is 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid
• PubChem CID: 135961762
• Molecular Formula: C22H26N10O16P2
• Molecular Weight: 748.45 g/mol
• Exact Mass: 748.10
• IUPAC Name: 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5c(CC(=O)O)nc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N10O16P2/c23-21-27-15-9(17(37)29-21)25-4-31(15)19-11(35)13-5(45-19)2-43-50(41,42)48-14-6(3-44-49(39,40)47-13)46-20(12(14)36)32-7(1-8(33)34)26-10-16(32)28-22(24)30-18(10)38/h4-6,11-14,19-20,35-36H,1-3H2,(H,33,34)(H,39,40)(H,41,42)(H3,23,27,29,37)(H3,24,28,30,38)/t5-,6+,11?,12?,13-,14-,19+,20+/m0/s1
• InChIKey: WVELDHBYBWVEPS-DPFGKTDFSA-N
• XLogP: -3.42
• TPSA: 386.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.45
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid?

The IUPAC name of 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid (CID 135961762) is 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid.

What is the SMILES notation for 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid?

The canonical SMILES for 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid is Nc1nc2c(ncn2[C@@H]2O[C@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5c(CC(=O)O)nc6c(=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-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid?

The InChIKey is WVELDHBYBWVEPS-DPFGKTDFSA-N. The full InChI is InChI=1S/C22H26N10O16P2/c23-21-27-15-9(17(37)29-21)25-4-31(15)19-11(35)13-5(45-19)2-43-50(41,42)48-14-6(3-44-49(39,40)47-13)46-20(12(14)36)32-7(1-8(33)34)26-10-16(32)28-22(24)30-18(10)38/h4-6,11-14,19-20,35-36H,1-3H2,(H,33,34)(H,39,40)(H,41,42)(H3,23,27,29,37)(H3,24,28,30,38)/t5-,6+,11?,12?,13-,14-,19+,20+/m0/s1.

What are the key properties of 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid?

2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid has a molecular weight of 748.45 g/mol, XLogP of -3.42, 4 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-9-[(1R,6R,8R,10R,15S,17R)-17-(2-amino-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]-6-oxo-1H-purin-8-yl]acetic acid is sourced from PubChem (CID 135961762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).