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

C22H26N14O6S2 — CID 136673034

IUPAC2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CNC(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CNC(=S)N[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H26N14O6S2/c23-19-31-13-9(15(39)33-19)27-3-35(13)17-11(37)7-5(41-17)1-25-21(43)30-8-6(2-26-22(44)29-7)42-18(12(8)38)36-4-28-10-14(36)32-20(24)34-16(10)40/h3-8,11-12,17-18,37-38H,1-2H2,(H2,25,30,43)(H2,26,29,44)(H3,23,31,33,39)(H3,24,32,34,40)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
InChIKeyNRDMJULOKFMFES-MJIGAOGXSA-N
MW646.68 g/mol
LogP-4.39
Rot. Bonds2

About 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

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 (PubChem CID 136673034) has the molecular formula C22H26N14O6S2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID136673034
Molecular FormulaC22H26N14O6S2
Molecular Weight646.68 g/mol
Exact Mass646.16
IUPAC Name2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CNC(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CNC(=S)N[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H26N14O6S2/c23-19-31-13-9(15(39)33-19)27-3-35(13)17-11(37)7-5(41-17)1-25-21(43)30-8-6(2-26-22(44)29-7)42-18(12(8)38)36-4-28-10-14(36)32-20(24)34-16(10)40/h3-8,11-12,17-18,37-38H,1-2H2,(H2,25,30,43)(H2,26,29,44)(H3,23,31,33,39)(H3,24,32,34,40)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
InChIKeyNRDMJULOKFMFES-MJIGAOGXSA-N
XLogP-4.39
TPSA286.22 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 5-4.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-dihydroxy-12-sulfanylidene-7,16-dioxa-2,4,11,13-tetrazatricyclo[13.3.0.06,10]octadecan-3-one
CID 153278387
(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-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
(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
2-amino-9-[(6R,18R)-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]-1H-purin-6-one
CID 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-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]-1H-purin-6-one
CID 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-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]-1H-purin-6-one
CID 136503951
2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12,18-trihydroxy-3-oxo-3-(sulfanylamino)-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 156685314
Cyclic di-GMP sodium
CID 166450463
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
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CNC(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CNC(=S)N[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is NRDMJULOKFMFES-MJIGAOGXSA-N. The full InChI is InChI=1S/C22H26N14O6S2/c23-19-31-13-9(15(39)33-19)27-3-35(13)17-11(37)7-5(41-17)1-25-21(43)30-8-6(2-26-22(44)29-7)42-18(12(8)38)36-4-28-10-14(36)32-20(24)34-16(10)40/h3-8,11-12,17-18,37-38H,1-2H2,(H2,25,30,43)(H2,26,29,44)(H3,23,31,33,39)(H3,24,32,34,40)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.68 g/mol, XLogP of -4.39, 2 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136673034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).