1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C13H19N5O5 — CID 174100775

IUPAC1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@]1(CCCN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O
InChIInChI=1S/C13H19N5O5/c1-2-13(5-3-6-15-17-14)10(21)9(20)11(23-13)18-7-4-8(19)16-12(18)22/h4,7,9-11,20-21H,2-3,5-6H2,1H3,(H,16,19,22)/t9?,10-,11-,13+/m1/s1
InChIKeyRTEHKOPDYJIKTR-ROAVRGLVSA-N
MW325.33 g/mol
LogP0.03
Rot. Bonds6

About 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174100775) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174100775
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@@]1(CCCN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O
InChIInChI=1S/C13H19N5O5/c1-2-13(5-3-6-15-17-14)10(21)9(20)11(23-13)18-7-4-8(19)16-12(18)22/h4,7,9-11,20-21H,2-3,5-6H2,1H3,(H,16,19,22)/t9?,10-,11-,13+/m1/s1
InChIKeyRTEHKOPDYJIKTR-ROAVRGLVSA-N
XLogP0.03
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
1-[4-azido-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22677620
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 72714144
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3S,5S)-5-(3-azidopropyl)-5-ethyl-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-5-(3-azidopropyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;dichloromethane;methane;oxolane;triphenylphosphane;hydrate
CID 163501552
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 155681101

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 174100775) is 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC[C@@]1(CCCN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)C(O)[C@H]1O.
What is the InChIKey of 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RTEHKOPDYJIKTR-ROAVRGLVSA-N. The full InChI is InChI=1S/C13H19N5O5/c1-2-13(5-3-6-15-17-14)10(21)9(20)11(23-13)18-7-4-8(19)16-12(18)22/h4,7,9-11,20-21H,2-3,5-6H2,1H3,(H,16,19,22)/t9?,10-,11-,13+/m1/s1.
What are the key properties of 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 325.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174100775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).