1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea

C33H43N13O9S2 — CID 54077665

IUPAC1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
SMILESCCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C33H43N13O9S2/c1-5-20-17(6-23(53-20)44-11-14(2)26(47)39-31(44)50)37-29(56)35-9-21-18(7-24(54-21)45-12-15(3)27(48)40-32(45)51)38-30(57)36-10-22-19(42-43-34)8-25(55-22)46-13-16(4)28(49)41-33(46)52/h11-13,17-25H,5-10H2,1-4H3,(H2,35,37,56)(H2,36,38,57)(H,39,47,50)(H,40,48,51)(H,41,49,52)
InChIKeyMKVYWYYSSRNISJ-UHFFFAOYSA-N
MW829.92 g/mol
LogP-0.82
Rot. Bonds11

About 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea

1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (PubChem CID 54077665) has the molecular formula C33H43N13O9S2 and a molecular weight of 829.92 g/mol. Its IUPAC name is 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.

Molecular Properties

Compound Name1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
PubChem CID54077665
Molecular FormulaC33H43N13O9S2
Molecular Weight829.92 g/mol
Exact Mass829.27
IUPAC Name1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
SMILESCCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C33H43N13O9S2/c1-5-20-17(6-23(53-20)44-11-14(2)26(47)39-31(44)50)37-29(56)35-9-21-18(7-24(54-21)45-12-15(3)27(48)40-32(45)51)38-30(57)36-10-22-19(42-43-34)8-25(55-22)46-13-16(4)28(49)41-33(46)52/h11-13,17-25H,5-10H2,1-4H3,(H2,35,37,56)(H2,36,38,57)(H,39,47,50)(H,40,48,51)(H,41,49,52)
InChIKeyMKVYWYYSSRNISJ-UHFFFAOYSA-N
XLogP-0.82
TPSA289.15 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.92
LogP ≤ 5-0.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea with MolForge

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Related Compounds

1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
N-[[(2R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 21145602
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-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035
1-[(2R,4S,5S)-4-azido-5-[(4-methylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118735690
[(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-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The IUPAC name of 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea (CID 54077665) is 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea.
What is the SMILES notation for 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The canonical SMILES for 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is CCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NC(=S)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].
What is the InChIKey of 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
The InChIKey is MKVYWYYSSRNISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N13O9S2/c1-5-20-17(6-23(53-20)44-11-14(2)26(47)39-31(44)50)37-29(56)35-9-21-18(7-24(54-21)45-12-15(3)27(48)40-32(45)51)38-30(57)36-10-22-19(42-43-34)8-25(55-22)46-13-16(4)28(49)41-33(46)52/h11-13,17-25H,5-10H2,1-4H3,(H2,35,37,56)(H2,36,38,57)(H,39,47,50)(H,40,48,51)(H,41,49,52).
What are the key properties of 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea?
1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea has a molecular weight of 829.92 g/mol, XLogP of -0.82, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamothioylamino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea is sourced from PubChem (CID 54077665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).