1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

C21H30N4O4S — CID 23634632

IUPAC1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O4S/c1-11-10-25(20(28)23-18(11)27)17-5-15(26)16(29-17)9-22-19(30)24-21-6-12-2-13(7-21)4-14(3-12)8-21/h10,12-17,26H,2-9H2,1H3,(H2,22,24,30)(H,23,27,28)/t12?,13?,14?,15-,16+,17-,21?/m0/s1
InChIKeyZFASYKLQZUYTHE-GAFAZNFXSA-N
MW434.56 g/mol
LogP0.93
Rot. Bonds4

About 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (PubChem CID 23634632) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
PubChem CID23634632
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O4S/c1-11-10-25(20(28)23-18(11)27)17-5-15(26)16(29-17)9-22-19(30)24-21-6-12-2-13(7-21)4-14(3-12)8-21/h10,12-17,26H,2-9H2,1H3,(H2,22,24,30)(H,23,27,28)/t12?,13?,14?,15-,16+,17-,21?/m0/s1
InChIKeyZFASYKLQZUYTHE-GAFAZNFXSA-N
XLogP0.93
TPSA108.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
CID 71455419
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-(methylamino)acetamide
CID 14456609
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
actinium;1-[(5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59948488
CID 67823393
CID 67823393
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea (CID 23634632) is 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
The InChIKey is ZFASYKLQZUYTHE-GAFAZNFXSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-11-10-25(20(28)23-18(11)27)17-5-15(26)16(29-17)9-22-19(30)24-21-6-12-2-13(7-21)4-14(3-12)8-21/h10,12-17,26H,2-9H2,1H3,(H2,22,24,30)(H,23,27,28)/t12?,13?,14?,15-,16+,17-,21?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea?
1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea has a molecular weight of 434.56 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 23634632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).