1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione

C28H35N10O21P3 — CID 100970211

IUPAC1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@H]4COP(=O)(O)O[C@H]4C(O)C(n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C28H35N10O21P3/c29-13-1-3-36(27(43)34-13)24-16(40)19-10(54-24)5-52-62(49,50)59-21-12(56-26(18(21)42)38-9-33-15-22(30)31-8-32-23(15)38)7-53-61(47,48)58-20-11(6-51-60(45,46)57-19)55-25(17(20)41)37-4-2-14(39)35-28(37)44/h1-4,8-12,16-21,24-26,40-42H,5-7H2,(H,45,46)(H,47,48)(H,49,50)(H2,29,34,43)(H2,30,31,32)(H,35,39,44)/t10-,11-,12+,16-,17?,18+,19-,20-,21+,24-,25?,26-/m1/s1
InChIKeyYLADCAVLLNJWNZ-AWJKLROPSA-N
MW940.56 g/mol
LogP-3.91
Rot. Bonds3

About 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione (PubChem CID 100970211) has the molecular formula C28H35N10O21P3 and a molecular weight of 940.56 g/mol. Its IUPAC name is 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione
PubChem CID100970211
Molecular FormulaC28H35N10O21P3
Molecular Weight940.56 g/mol
Exact Mass940.12
IUPAC Name1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@H]4COP(=O)(O)O[C@H]4C(O)C(n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C28H35N10O21P3/c29-13-1-3-36(27(43)34-13)24-16(40)19-10(54-24)5-52-62(49,50)59-21-12(56-26(18(21)42)38-9-33-15-22(30)31-8-32-23(15)38)7-53-61(47,48)58-20-11(6-51-60(45,46)57-19)55-25(17(20)41)37-4-2-14(39)35-28(37)44/h1-4,8-12,16-21,24-26,40-42H,5-7H2,(H,45,46)(H,47,48)(H,49,50)(H2,29,34,43)(H2,30,31,32)(H,35,39,44)/t10-,11-,12+,16-,17?,18+,19-,20-,21+,24-,25?,26-/m1/s1
InChIKeyYLADCAVLLNJWNZ-AWJKLROPSA-N
XLogP-3.91
TPSA441.05 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.56
LogP ≤ 5-3.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione
CID 136675068
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-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]pyrimidine-2,4-dione
CID 138388140
(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
1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 158131030
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388142
azanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane
CID 163837272
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
1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 174134910
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
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162649682
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione (CID 100970211) is 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione is Nc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@H]4COP(=O)(O)O[C@H]4C(O)C(n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1.
What is the InChIKey of 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione?
The InChIKey is YLADCAVLLNJWNZ-AWJKLROPSA-N. The full InChI is InChI=1S/C28H35N10O21P3/c29-13-1-3-36(27(43)34-13)24-16(40)19-10(54-24)5-52-62(49,50)59-21-12(56-26(18(21)42)38-9-33-15-22(30)31-8-32-23(15)38)7-53-61(47,48)58-20-11(6-51-60(45,46)57-19)55-25(17(20)41)37-4-2-14(39)35-28(37)44/h1-4,8-12,16-21,24-26,40-42H,5-7H2,(H,45,46)(H,47,48)(H,49,50)(H2,29,34,43)(H2,30,31,32)(H,35,39,44)/t10-,11-,12+,16-,17?,18+,19-,20-,21+,24-,25?,26-/m1/s1.
What are the key properties of 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione?
1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione has a molecular weight of 940.56 g/mol, XLogP of -3.91, 3 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 100970211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).