(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C21H25N9O10P2S2 — CID 139600329

IUPAC(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C21H25N9O10P2S2/c22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30/h1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t9-,10-,12-,13-,14-,15-,20-,21-,41?,42?/m1/s1
InChIKeyWLJOSWKSRKSLQV-WSTAUDJESA-N
MW689.57 g/mol
LogP0.02
Rot. Bonds2

About (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 139600329) has the molecular formula C21H25N9O10P2S2 and a molecular weight of 689.57 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

Compound Name(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
PubChem CID139600329
Molecular FormulaC21H25N9O10P2S2
Molecular Weight689.57 g/mol
Exact Mass689.06
IUPAC Name(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C21H25N9O10P2S2/c22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30/h1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t9-,10-,12-,13-,14-,15-,20-,21-,41?,42?/m1/s1
InChIKeyWLJOSWKSRKSLQV-WSTAUDJESA-N
XLogP0.02
TPSA259.49 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.57
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?
The IUPAC name of (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 139600329) is (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.
What is the SMILES notation for (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?
The canonical SMILES for (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?
The InChIKey is WLJOSWKSRKSLQV-WSTAUDJESA-N. The full InChI is InChI=1S/C21H25N9O10P2S2/c22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30/h1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t9-,10-,12-,13-,14-,15-,20-,21-,41?,42?/m1/s1.
What are the key properties of (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?
(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 689.57 g/mol, XLogP of 0.02, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 139600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).