[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate

C21H34N6O6 — CID 91164754

IUPAC[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N6O6/c1-2-3-4-5-6-7-8-9-10-11-16(28)32-14-21(25-26-23)18(30)17(29)19(33-21)27-13-12-15(22)24-20(27)31/h12-13,17-19,29-30H,2-11,14H2,1H3,(H2,22,24,31)/t17-,18+,19?,21-/m1/s1
InChIKeyHTFLRTKKHZJKER-KXZRCVDZSA-N
MW466.54 g/mol
LogP2.55
Rot. Bonds14

About [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate

[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate (PubChem CID 91164754) has the molecular formula C21H34N6O6 and a molecular weight of 466.54 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
PubChem CID91164754
Molecular FormulaC21H34N6O6
Molecular Weight466.54 g/mol
Exact Mass466.25
IUPAC Name[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N6O6/c1-2-3-4-5-6-7-8-9-10-11-16(28)32-14-21(25-26-23)18(30)17(29)19(33-21)27-13-12-15(22)24-20(27)31/h12-13,17-19,29-30H,2-11,14H2,1H3,(H2,22,24,31)/t17-,18+,19?,21-/m1/s1
InChIKeyHTFLRTKKHZJKER-KXZRCVDZSA-N
XLogP2.55
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
CID 175678131
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 71101442
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
[(2S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 91509156
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
4-amino-1-[(2R,3R,4S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 23519654
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid
CID 91415720
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141242732
ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
CID 45270034
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
CID 134518521
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-azidooxolan-2-yl]methyl acetate
CID 58602398
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The IUPAC name of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate (CID 91164754) is [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
The InChIKey is HTFLRTKKHZJKER-KXZRCVDZSA-N. The full InChI is InChI=1S/C21H34N6O6/c1-2-3-4-5-6-7-8-9-10-11-16(28)32-14-21(25-26-23)18(30)17(29)19(33-21)27-13-12-15(22)24-20(27)31/h12-13,17-19,29-30H,2-11,14H2,1H3,(H2,22,24,31)/t17-,18+,19?,21-/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate?
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate has a molecular weight of 466.54 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate is sourced from PubChem (CID 91164754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).