[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate

C19H24N4O6 — CID 172874234

IUPAC[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate
SMILESC#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
InChIInChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27)
InChIKeyBBXJPIZHJPRABV-UHFFFAOYSA-N
MW404.42 g/mol
LogP-0.38
Rot. Bonds8

About [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate

[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate (PubChem CID 172874234) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate
PubChem CID172874234
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate
SMILESC#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
InChIInChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27)
InChIKeyBBXJPIZHJPRABV-UHFFFAOYSA-N
XLogP-0.38
TPSA160.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280
pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 165408700
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate
CID 122520067
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate?
The IUPAC name of [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate (CID 172874234) is [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate?
The canonical SMILES for [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate is C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N.
What is the InChIKey of [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate?
The InChIKey is BBXJPIZHJPRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27).
What are the key properties of [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate?
[5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate has a molecular weight of 404.42 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 172874234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).