2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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

C22H28N10O14P2 — CID 166011436

IUPAC2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(OCCO)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1
InChIInChI=1S/C22H28N10O14P2/c23-16-10-17(26-5-25-16)31(6-27-10)21-15(40-2-1-33)13-9(44-21)4-42-48(38,39)46-14-12(34)8(3-41-47(36,37)45-13)43-20(14)32-7-28-11-18(32)29-22(24)30-19(11)35/h5-9,12-15,20-21,33-34H,1-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12?,13+,14+,15?,20-,21-/m1/s1
InChIKeyOEZJKFUYSYXIOU-XJZNRSMASA-N
MW718.47 g/mol
LogP-2.32
Rot. Bonds5

About 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 166011436) has the molecular formula C22H28N10O14P2 and a molecular weight of 718.47 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 Name2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 CID166011436
Molecular FormulaC22H28N10O14P2
Molecular Weight718.47 g/mol
Exact Mass718.13
IUPAC Name2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(OCCO)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1
InChIInChI=1S/C22H28N10O14P2/c23-16-10-17(26-5-25-16)31(6-27-10)21-15(40-2-1-33)13-9(44-21)4-42-48(38,39)46-14-12(34)8(3-41-47(36,37)45-13)43-20(14)32-7-28-11-18(32)29-22(24)30-19(11)35/h5-9,12-15,20-21,33-34H,1-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12?,13+,14+,15?,20-,21-/m1/s1
InChIKeyOEZJKFUYSYXIOU-XJZNRSMASA-N
XLogP-2.32
TPSA338.88 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.47
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 with MolForge

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Related Compounds

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
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-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 153308256
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-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 174024456
2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-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 166011442
2-amino-9-[16-(6-aminopurin-9-yl)-11,17,18-trihydroxy-3-oxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 147135121
2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethoxy)-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 140896820
2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-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 174024454
2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 163442321
2-amino-9-[(1S,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17-fluoro-3,11,18-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895720
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-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 136969326
2-amino-9-[17-(6-aminopurin-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 138107821
2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
CID 146193447

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 166011436) is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(OCCO)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 OEZJKFUYSYXIOU-XJZNRSMASA-N. The full InChI is InChI=1S/C22H28N10O14P2/c23-16-10-17(26-5-25-16)31(6-27-10)21-15(40-2-1-33)13-9(44-21)4-42-48(38,39)46-14-12(34)8(3-41-47(36,37)45-13)43-20(14)32-7-28-11-18(32)29-22(24)30-19(11)35/h5-9,12-15,20-21,33-34H,1-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35)/t8-,9-,12?,13+,14+,15?,20-,21-/m1/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 718.47 g/mol, XLogP of -2.32, 5 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-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 166011436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).