CID 159541624

C53H80BIN8O22U — CID 159541624

IUPAC—
SMILESCCCI.CCCn1cc([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c(=O)[nH]c1=O.CCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.CC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1C.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[2H][B].[U]
InChIInChI=1S/C16H24N2O5.C13H18N2O5.C12H18N2O6.C9H12N2O6.C3H7I.BH.U/c1-5-7-18-8-11(15(20)17-16(18)21)14-13(22-10(4)19)9(3)12(6-2)23-14;1-4-9-6(2)10(19-7(3)16)11(20-9)8-5-14-13(18)15-12(8)17;1-2-3-14-4-6(11(18)13-12(14)19)10-9(17)8(16)7(5-15)20-10;12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-2-3-4;;/h8-9,12-14H,5-7H2,1-4H3,(H,17,20,21);5-6,9-11H,4H2,1-3H3,(H2,14,15,17,18);4,7-10,15-17H,2-3,5H2,1H3,(H,13,18,19);1,4-7,12-14H,2H2,(H2,10,11,15,16);2-3H2,1H3;1H;/t9-,12-,13-,14+;6-,9-,10-,11+;7-,8-,9-,10+;4-,5-,6-,7+;;;/m1111.../s1/i;;;;;1D;
InChIKeyFNMPDYJIYOCARQ-PGNXSNDRSA-N
MW1558.01 g/mol
LogP-1.65
Rot. Bonds15

About CID 159541624

CID 159541624 (PubChem CID 159541624) has the molecular formula C53H80BIN8O22U and a molecular weight of 1558.01 g/mol.

Molecular Properties

Compound NameCID 159541624
PubChem CID159541624
Molecular FormulaC53H80BIN8O22U
Molecular Weight1558.01 g/mol
Exact Mass1557.51
IUPAC Name—
SMILESCCCI.CCCn1cc([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c(=O)[nH]c1=O.CCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.CC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1C.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[2H][B].[U]
InChIInChI=1S/C16H24N2O5.C13H18N2O5.C12H18N2O6.C9H12N2O6.C3H7I.BH.U/c1-5-7-18-8-11(15(20)17-16(18)21)14-13(22-10(4)19)9(3)12(6-2)23-14;1-4-9-6(2)10(19-7(3)16)11(20-9)8-5-14-13(18)15-12(8)17;1-2-3-14-4-6(11(18)13-12(14)19)10-9(17)8(16)7(5-15)20-10;12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-2-3-4;;/h8-9,12-14H,5-7H2,1-4H3,(H,17,20,21);5-6,9-11H,4H2,1-3H3,(H2,14,15,17,18);4,7-10,15-17H,2-3,5H2,1H3,(H,13,18,19);1,4-7,12-14H,2H2,(H2,10,11,15,16);2-3H2,1H3;1H;/t9-,12-,13-,14+;6-,9-,10-,11+;7-,8-,9-,10+;4-,5-,6-,7+;;;/m1111.../s1/i;;;;;1D;
InChIKeyFNMPDYJIYOCARQ-PGNXSNDRSA-N
XLogP-1.65
TPSA452.06 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.01
LogP ≤ 5-1.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione;deuterio(fluoro)methane;5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;methane
CID 158644527
5-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione;deuterio(fluoro)methane;5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;methane
CID 158644529
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 175042151
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
1-cyclobutyloxy-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973317

Frequently Asked Questions

What is the IUPAC name of CID 159541624?
The IUPAC name of CID 159541624 (CID 159541624) is not available.
What is the SMILES notation for CID 159541624?
The canonical SMILES for CID 159541624 is CCCI.CCCn1cc([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c(=O)[nH]c1=O.CCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.CC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1C.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.[2H][B].[U].
What is the InChIKey of CID 159541624?
The InChIKey is FNMPDYJIYOCARQ-PGNXSNDRSA-N. The full InChI is InChI=1S/C16H24N2O5.C13H18N2O5.C12H18N2O6.C9H12N2O6.C3H7I.BH.U/c1-5-7-18-8-11(15(20)17-16(18)21)14-13(22-10(4)19)9(3)12(6-2)23-14;1-4-9-6(2)10(19-7(3)16)11(20-9)8-5-14-13(18)15-12(8)17;1-2-3-14-4-6(11(18)13-12(14)19)10-9(17)8(16)7(5-15)20-10;12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-2-3-4;;/h8-9,12-14H,5-7H2,1-4H3,(H,17,20,21);5-6,9-11H,4H2,1-3H3,(H2,14,15,17,18);4,7-10,15-17H,2-3,5H2,1H3,(H,13,18,19);1,4-7,12-14H,2H2,(H2,10,11,15,16);2-3H2,1H3;1H;/t9-,12-,13-,14+;6-,9-,10-,11+;7-,8-,9-,10+;4-,5-,6-,7+;;;/m1111.../s1/i;;;;;1D;.
What are the key properties of CID 159541624?
CID 159541624 has a molecular weight of 1558.01 g/mol, XLogP of -1.65, 15 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159541624 is sourced from PubChem (CID 159541624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).