(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

C23H27N13O8 — CID 159769768

IUPAC(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@@H]3C2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C23H27N13O8/c24-21-31-15-11(17(40)33-21)27-4-35(15)19-13(38)9-6(43-19)1-2-8(37)29-10-7(3-26-23(42)30-9)44-20(14(10)39)36-5-28-12-16(36)32-22(25)34-18(12)41/h4-7,9-10,13-14,19-20,38-39H,1-3H2,(H,29,37)(H2,26,30,42)(H3,24,31,33,40)(H3,25,32,34,41)/t6-,7-,9+,10?,13?,14+,19-,20-/m1/s1
InChIKeyZFZQNKBVPZDVLB-WFSBTPKHSA-N
MW613.55 g/mol
LogP-4.12
Rot. Bonds2

About (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

(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 (PubChem CID 159769768) has the molecular formula C23H27N13O8 and a molecular weight of 613.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159769768
Molecular FormulaC23H27N13O8
Molecular Weight613.55 g/mol
Exact Mass613.21
IUPAC Name(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@@H]3C2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C23H27N13O8/c24-21-31-15-11(17(40)33-21)27-4-35(15)19-13(38)9-6(43-19)1-2-8(37)29-10-7(3-26-23(42)30-9)44-20(14(10)39)36-5-28-12-16(36)32-22(25)34-18(12)41/h4-7,9-10,13-14,19-20,38-39H,1-3H2,(H,29,37)(H2,26,30,42)(H3,24,31,33,40)(H3,25,32,34,41)/t6-,7-,9+,10?,13?,14+,19-,20-/m1/s1
InChIKeyZFZQNKBVPZDVLB-WFSBTPKHSA-N
XLogP-4.12
TPSA308.33 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 5-4.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(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,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
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
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,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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@@H]3C2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is ZFZQNKBVPZDVLB-WFSBTPKHSA-N. The full InChI is InChI=1S/C23H27N13O8/c24-21-31-15-11(17(40)33-21)27-4-35(15)19-13(38)9-6(43-19)1-2-8(37)29-10-7(3-26-23(42)30-9)44-20(14(10)39)36-5-28-12-16(36)32-22(25)34-18(12)41/h4-7,9-10,13-14,19-20,38-39H,1-3H2,(H,29,37)(H2,26,30,42)(H3,24,31,33,40)(H3,25,32,34,41)/t6-,7-,9+,10?,13?,14+,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.55 g/mol, XLogP of -4.12, 2 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).