(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

C23H27N13O7 — CID 148649782

IUPAC(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C23H27N13O7/c24-16-12-17(28-4-27-16)35(5-29-12)21-15(39)10-8(43-21)3-26-23(41)32-11-14(38)7(1-2-9(37)31-10)42-20(11)36-6-30-13-18(36)33-22(25)34-19(13)40/h4-8,10-11,14-15,20-21,38-39H,1-3H2,(H,31,37)(H2,24,27,28)(H2,26,32,41)(H3,25,33,34,40)/t7-,8-,10?,11+,14?,15+,20-,21-/m1/s1
InChIKeyNLRUKFPXHHTZFV-RSOGDQKISA-N
MW597.55 g/mol
LogP-3.41
Rot. Bonds2

About (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

(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 (PubChem CID 148649782) has the molecular formula C23H27N13O7 and a molecular weight of 597.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148649782
Molecular FormulaC23H27N13O7
Molecular Weight597.55 g/mol
Exact Mass597.22
IUPAC Name(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1
InChIInChI=1S/C23H27N13O7/c24-16-12-17(28-4-27-16)35(5-29-12)21-15(39)10-8(43-21)3-26-23(41)32-11-14(38)7(1-2-9(37)31-10)42-20(11)36-6-30-13-18(36)33-22(25)34-19(13)40/h4-8,10-11,14-15,20-21,38-39H,1-3H2,(H,31,37)(H2,24,27,28)(H2,26,32,41)(H3,25,33,34,40)/t7-,8-,10?,11+,14?,15+,20-,21-/m1/s1
InChIKeyNLRUKFPXHHTZFV-RSOGDQKISA-N
XLogP-3.41
TPSA288.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 5-3.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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-[(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-[(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-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-[(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCC(=O)NC4[C@@H](CNC(=O)N[C@H]2C3O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1.
What is the InChIKey of (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?
The InChIKey is NLRUKFPXHHTZFV-RSOGDQKISA-N. The full InChI is InChI=1S/C23H27N13O7/c24-16-12-17(28-4-27-16)35(5-29-12)21-15(39)10-8(43-21)3-26-23(41)32-11-14(38)7(1-2-9(37)31-10)42-20(11)36-6-30-13-18(36)33-22(25)34-19(13)40/h4-8,10-11,14-15,20-21,38-39H,1-3H2,(H,31,37)(H2,24,27,28)(H2,26,32,41)(H3,25,33,34,40)/t7-,8-,10?,11+,14?,15+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.55 g/mol, XLogP of -3.41, 2 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148649782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).