(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

C22H26N14O5S — CID 153278387

IUPAC(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNC(=S)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=O)N[C@H]2[C@H]1O
InChIInChI=1S/C22H26N14O5S/c23-15-11-17(29-3-27-15)35(5-31-11)19-13(37)9-8(41-19)2-26-22(42)34-10-7(1-25-21(39)33-9)40-20(14(10)38)36-6-32-12-16(24)28-4-30-18(12)36/h3-10,13-14,19-20,37-38H,1-2H2,(H2,23,27,29)(H2,24,28,30)(H2,25,33,39)(H2,26,34,42)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
InChIKeyJSPTVQBDHKPTAA-QPMBAPTHSA-N
MW598.61 g/mol
LogP-3.14
Rot. Bonds2

About (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

(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 (PubChem CID 153278387) has the molecular formula C22H26N14O5S and a molecular weight of 598.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153278387
Molecular FormulaC22H26N14O5S
Molecular Weight598.61 g/mol
Exact Mass598.19
IUPAC Name(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNC(=S)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=O)N[C@H]2[C@H]1O
InChIInChI=1S/C22H26N14O5S/c23-15-11-17(29-3-27-15)35(5-31-11)19-13(37)9-8(41-19)2-26-22(42)34-10-7(1-25-21(39)33-9)40-20(14(10)38)36-6-32-12-16(24)28-4-30-18(12)36/h3-10,13-14,19-20,37-38H,1-2H2,(H2,23,27,29)(H2,24,28,30)(H2,25,33,39)(H2,26,34,42)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
InChIKeyJSPTVQBDHKPTAA-QPMBAPTHSA-N
XLogP-3.14
TPSA263.35 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(6S,8R,15S,17R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 148980917
(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
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(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-[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
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 102336501
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNC(=S)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=O)N[C@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is JSPTVQBDHKPTAA-QPMBAPTHSA-N. The full InChI is InChI=1S/C22H26N14O5S/c23-15-11-17(29-3-27-15)35(5-31-11)19-13(37)9-8(41-19)2-26-22(42)34-10-7(1-25-21(39)33-9)40-20(14(10)38)36-6-32-12-16(24)28-4-30-18(12)36/h3-10,13-14,19-20,37-38H,1-2H2,(H2,23,27,29)(H2,24,28,30)(H2,25,33,39)(H2,26,34,42)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.61 g/mol, XLogP of -3.14, 2 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153278387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).