1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H34ClN5O5 — CID 102121748

IUPAC1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)C(=O)CCCCCCCCCCCCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H34ClN5O5/c1-15-14-28(22(32)25-21(15)31)18-13-16(26-27-24)20(33-18)19(30)17(29)11-9-7-5-3-2-4-6-8-10-12-23/h14,16,18-20,30H,2-13H2,1H3,(H,25,31,32)/t16-,18+,19?,20-/m0/s1
InChIKeyYZDUWLXOJCEITR-UVIIYCAGSA-N
MW484.00 g/mol
LogP3.88
Rot. Bonds15

About 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102121748) has the molecular formula C22H34ClN5O5 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102121748
Molecular FormulaC22H34ClN5O5
Molecular Weight484.00 g/mol
Exact Mass483.22
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)C(=O)CCCCCCCCCCCCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H34ClN5O5/c1-15-14-28(22(32)25-21(15)31)18-13-16(26-27-24)20(33-18)19(30)17(29)11-9-7-5-3-2-4-6-8-10-12-23/h14,16,18-20,30H,2-13H2,1H3,(H,25,31,32)/t16-,18+,19?,20-/m0/s1
InChIKeyYZDUWLXOJCEITR-UVIIYCAGSA-N
XLogP3.88
TPSA150.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.88
H-Bond Donors ≤ 52
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-5-(1-hydroxy-13-iodo-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102121747
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 146077738
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102121748) is 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)C(=O)CCCCCCCCCCCCl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YZDUWLXOJCEITR-UVIIYCAGSA-N. The full InChI is InChI=1S/C22H34ClN5O5/c1-15-14-28(22(32)25-21(15)31)18-13-16(26-27-24)20(33-18)19(30)17(29)11-9-7-5-3-2-4-6-8-10-12-23/h14,16,18-20,30H,2-13H2,1H3,(H,25,31,32)/t16-,18+,19?,20-/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 484.00 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102121748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).