1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione

C30H29N5O3 — CID 54221501

IUPAC1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O
InChIInChI=1S/C30H29N5O3/c1-21-19-35(29(37)32-28(21)36)26-17-22(27(18-26)33-34-31)20-38-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19,22,26-27H,17-18,20H2,1H3,(H,32,36,37)/t22-,26-,27-/m0/s1
InChIKeyQCXDCTTVRRJYOY-CAVYSCNFSA-N
MW507.59 g/mol
LogP5.48
Rot. Bonds8

About 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione

1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione (PubChem CID 54221501) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
PubChem CID54221501
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O
InChIInChI=1S/C30H29N5O3/c1-21-19-35(29(37)32-28(21)36)26-17-22(27(18-26)33-34-31)20-38-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19,22,26-27H,17-18,20H2,1H3,(H,32,36,37)/t22-,26-,27-/m0/s1
InChIKeyQCXDCTTVRRJYOY-CAVYSCNFSA-N
XLogP5.48
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[(1R,3S,4R)-3-(2-trimethylsilylethylsulfanyl)-4-(trityloxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 11635730
[(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11767380
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4S,5R)-4-(azidomethoxy)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71733665
[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate
CID 100970250
1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101196334
1-[(2R,5R)-5-(azidomethyl)-4-trityloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57255631
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 10437794

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione (CID 54221501) is 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QCXDCTTVRRJYOY-CAVYSCNFSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-21-19-35(29(37)32-28(21)36)26-17-22(27(18-26)33-34-31)20-38-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19,22,26-27H,17-18,20H2,1H3,(H,32,36,37)/t22-,26-,27-/m0/s1.
What are the key properties of 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione?
1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 507.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54221501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).