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

C21H27N13O9S2 — CID 149419221

IUPAC2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)NC4[C@@H](CNS(=O)(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C21H27N13O9S2/c22-15-11-16(25-4-24-15)33(5-26-11)20-14(36)9-8(43-20)3-28-45(40,41)32-10-13(35)7(1-2-44(38,39)31-9)42-19(10)34-6-27-12-17(34)29-21(23)30-18(12)37/h4-10,13-14,19-20,28,31-32,35-36H,1-3H2,(H2,22,24,25)(H3,23,29,30,37)/t7-,8-,9?,10+,13?,14+,19-,20-/m1/s1
InChIKeyYSUKNDHLQOBRKV-DPJPQMCASA-N
MW669.66 g/mol
LogP-4.88
Rot. Bonds2

About 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

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 (PubChem CID 149419221) has the molecular formula C21H27N13O9S2 and a molecular weight of 669.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID149419221
Molecular FormulaC21H27N13O9S2
Molecular Weight669.66 g/mol
Exact Mass669.15
IUPAC Name2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)NC4[C@@H](CNS(=O)(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C21H27N13O9S2/c22-15-11-16(25-4-24-15)33(5-26-11)20-14(36)9-8(43-20)3-28-45(40,41)32-10-13(35)7(1-2-44(38,39)31-9)42-19(10)34-6-27-12-17(34)29-21(23)30-18(12)37/h4-10,13-14,19-20,28,31-32,35-36H,1-3H2,(H2,22,24,25)(H3,23,29,30,37)/t7-,8-,9?,10+,13?,14+,19-,20-/m1/s1
InChIKeyYSUKNDHLQOBRKV-DPJPQMCASA-N
XLogP-4.88
TPSA322.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.66
LogP ≤ 5-4.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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-[(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-[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-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 162464651
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
(1R,6R,8R,9S,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-7,16-dioxa-2,4,11-triazatricyclo[13.3.0.06,10]octadecane-3,12-dione
CID 159769768
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCS(=O)(=O)NC4[C@@H](CNS(=O)(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is YSUKNDHLQOBRKV-DPJPQMCASA-N. The full InChI is InChI=1S/C21H27N13O9S2/c22-15-11-16(25-4-24-15)33(5-26-11)20-14(36)9-8(43-20)3-28-45(40,41)32-10-13(35)7(1-2-44(38,39)31-9)42-19(10)34-6-27-12-17(34)29-21(23)30-18(12)37/h4-10,13-14,19-20,28,31-32,35-36H,1-3H2,(H2,22,24,25)(H3,23,29,30,37)/t7-,8-,9?,10+,13?,14+,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 669.66 g/mol, XLogP of -4.88, 2 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149419221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).