5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

C14H21Cl2N3O7 — CID 6451773

IUPAC5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(CCCl)CCCl
InChIInChI=1S/C14H21Cl2N3O7/c15-1-3-18(4-2-16)7-5-19(14(25)17-12(7)24)13-11(23)10(22)9(21)8(6-20)26-13/h5,8-11,13,20-23H,1-4,6H2,(H,17,24,25)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyMLKSOOLHODPMQD-BZNQNGANSA-N
MW414.24 g/mol
LogP-2.21
Rot. Bonds7

About 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (PubChem CID 6451773) has the molecular formula C14H21Cl2N3O7 and a molecular weight of 414.24 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
PubChem CID6451773
Molecular FormulaC14H21Cl2N3O7
Molecular Weight414.24 g/mol
Exact Mass413.08
IUPAC Name5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(CCCl)CCCl
InChIInChI=1S/C14H21Cl2N3O7/c15-1-3-18(4-2-16)7-5-19(14(25)17-12(7)24)13-11(23)10(22)9(21)8(6-20)26-13/h5,8-11,13,20-23H,1-4,6H2,(H,17,24,25)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyMLKSOOLHODPMQD-BZNQNGANSA-N
XLogP-2.21
TPSA148.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7457383
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (CID 6451773) is 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(CCCl)CCCl.
What is the InChIKey of 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The InChIKey is MLKSOOLHODPMQD-BZNQNGANSA-N. The full InChI is InChI=1S/C14H21Cl2N3O7/c15-1-3-18(4-2-16)7-5-19(14(25)17-12(7)24)13-11(23)10(22)9(21)8(6-20)26-13/h5,8-11,13,20-23H,1-4,6H2,(H,17,24,25)/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 414.24 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 6451773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).