(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

C24H28N12O7 — CID 174024517

IUPAC(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCC(=O)NC2C3O)c(=O)[nH]1
InChIInChI=1S/C24H28N12O7/c25-18-14-19(28-5-27-18)35(6-29-14)23-17(40)12-8(42-23)1-3-11(38)32-13-16(39)9(2-4-10(37)31-12)43-22(13)36-7-30-15-20(36)33-24(26)34-21(15)41/h5-9,12-13,16-17,22-23,39-40H,1-4H2,(H,31,37)(H,32,38)(H2,25,27,28)(H3,26,33,34,41)/t8-,9-,12?,13?,16?,17?,22-,23-/m1/s1
InChIKeyVMAHWOQNJRKPAJ-JYKAOJBHSA-N
MW596.57 g/mol
LogP-2.82
Rot. Bonds2

About (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

(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 (PubChem CID 174024517) has the molecular formula C24H28N12O7 and a molecular weight of 596.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174024517
Molecular FormulaC24H28N12O7
Molecular Weight596.57 g/mol
Exact Mass596.22
IUPAC Name(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCC(=O)NC2C3O)c(=O)[nH]1
InChIInChI=1S/C24H28N12O7/c25-18-14-19(28-5-27-18)35(6-29-14)23-17(40)12-8(42-23)1-3-11(38)32-13-16(39)9(2-4-10(37)31-12)43-22(13)36-7-30-15-20(36)33-24(26)34-21(15)41/h5-9,12-13,16-17,22-23,39-40H,1-4H2,(H,31,37)(H,32,38)(H2,25,27,28)(H3,26,33,34,41)/t8-,9-,12?,13?,16?,17?,22-,23-/m1/s1
InChIKeyVMAHWOQNJRKPAJ-JYKAOJBHSA-N
XLogP-2.82
TPSA276.33 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 5-2.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze (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 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,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
(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-[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,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
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-[(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-[(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,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-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 137149050

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CCC(=O)NC2C3O)c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is VMAHWOQNJRKPAJ-JYKAOJBHSA-N. The full InChI is InChI=1S/C24H28N12O7/c25-18-14-19(28-5-27-18)35(6-29-14)23-17(40)12-8(42-23)1-3-11(38)32-13-16(39)9(2-4-10(37)31-12)43-22(13)36-7-30-15-20(36)33-24(26)34-21(15)41/h5-9,12-13,16-17,22-23,39-40H,1-4H2,(H,31,37)(H,32,38)(H2,25,27,28)(H3,26,33,34,41)/t8-,9-,12?,13?,16?,17?,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.57 g/mol, XLogP of -2.82, 2 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174024517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).