2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H28N12O9S2 — CID 166011429

IUPAC2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)N[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCS(=O)(=O)N[C@H]2C3O)c(=O)[nH]1
InChIInChI=1S/C22H28N12O9S2/c23-16-12-17(26-5-25-16)33(6-27-12)21-15(36)10-8(42-21)1-3-45(40,41)32-11-14(35)9(2-4-44(38,39)31-10)43-20(11)34-7-28-13-18(34)29-22(24)30-19(13)37/h5-11,14-15,20-21,31-32,35-36H,1-4H2,(H2,23,25,26)(H3,24,29,30,37)/t8-,9-,10+,11+,14?,15?,20-,21-/m1/s1
InChIKeyKYUJDTOAXZEFBV-PLTJGGTGSA-N
MW668.67 g/mol
LogP-3.99
Rot. Bonds2

About 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166011429) has the molecular formula C22H28N12O9S2 and a molecular weight of 668.67 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID166011429
Molecular FormulaC22H28N12O9S2
Molecular Weight668.67 g/mol
Exact Mass668.15
IUPAC Name2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)N[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCS(=O)(=O)N[C@H]2C3O)c(=O)[nH]1
InChIInChI=1S/C22H28N12O9S2/c23-16-12-17(26-5-25-16)33(6-27-12)21-15(36)10-8(42-21)1-3-45(40,41)32-11-14(35)9(2-4-44(38,39)31-10)43-20(11)34-7-28-13-18(34)29-22(24)30-19(13)37/h5-11,14-15,20-21,31-32,35-36H,1-4H2,(H2,23,25,26)(H3,24,29,30,37)/t8-,9-,10+,11+,14?,15?,20-,21-/m1/s1
InChIKeyKYUJDTOAXZEFBV-PLTJGGTGSA-N
XLogP-3.99
TPSA310.47 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,4,11-triazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 149419221
(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-7,16-dioxa-2,11-diazatricyclo[13.2.1.06,10]octadecane-3,12-dione
CID 174024517
(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-7,16-dioxa-2,4,11-triazatricyclo[13.2.1.06,10]octadecane-3,12-dione
CID 148649782
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137420719
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-[(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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 161064905
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-bis(sulfanylidene)-7,16-dioxa-2,4,11,13-tetrazatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136673034
2-amino-9-[(1S,8R,9R,10S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163761176
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166011429) is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)N[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCS(=O)(=O)N[C@H]2C3O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is KYUJDTOAXZEFBV-PLTJGGTGSA-N. The full InChI is InChI=1S/C22H28N12O9S2/c23-16-12-17(26-5-25-16)33(6-27-12)21-15(36)10-8(42-21)1-3-45(40,41)32-11-14(35)9(2-4-44(38,39)31-10)43-20(11)34-7-28-13-18(34)29-22(24)30-19(13)37/h5-11,14-15,20-21,31-32,35-36H,1-4H2,(H2,23,25,26)(H3,24,29,30,37)/t8-,9-,10+,11+,14?,15?,20-,21-/m1/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 668.67 g/mol, XLogP of -3.99, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,3,12,12-tetraoxo-7,16-dioxa-3λ6,12λ6-dithia-2,11-diazatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 166011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).