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

C18H21N5O15P2-2 — CID 138388142

IUPAC1-[(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
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyZYYFMINQGWQYTI-NCOIDOBVSA-L
MW609.33 g/mol
LogP-4.35
Rot. Bonds2

About 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

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 (PubChem CID 138388142) has the molecular formula C18H21N5O15P2-2 and a molecular weight of 609.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID138388142
Molecular FormulaC18H21N5O15P2-2
Molecular Weight609.33 g/mol
Exact Mass609.05
IUPAC Name1-[(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
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyZYYFMINQGWQYTI-NCOIDOBVSA-L
XLogP-4.35
TPSA291.87 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.33
LogP ≤ 5-4.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-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 159343044
1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121399815
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-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
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
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
CID 11514783
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
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
1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100912530
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322
(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 172675893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn([C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](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,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?
The InChIKey is ZYYFMINQGWQYTI-NCOIDOBVSA-L. The full InChI is InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.33 g/mol, XLogP of -4.35, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).