CID 162033844

C78H129N13O25P5SSe — CID 162033844

IUPAC—
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)nc2[Se])[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27N2O6P.C16H25N2O6P.C15H26N3O5P.C15H26N3O4PS.C15H25N3O4PSe/c1-10(20)8-11-9-19(17(23)18-15(11)22)16-14(24-2)13(21)12(25-16)6-7-26(3,4)5;1-9(19)7-10-8-18(16(23)17-14(10)22)15-13(21)12(20)11(24-15)5-6-25(2,3)4;1-16-7-9-8-18(15(22)17-13(9)21)14-12(20)11(19)10(23-14)5-6-24(2,3)4;2*1-16-7-9-8-18(15(24)17-13(9)21)14-12(20)11(19)10(22-14)5-6-23(2,3)4/h9,12-14,16,21H,3,6-8H2,1-2,4-5H3,(H,18,22,23);8,11-13,15,20-21H,2,5-7H2,1,3-4H3,(H,17,22,23);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,22);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,24);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3/t12-,13-,14-,16-;11-,12-,13-,15-;3*10-,11-,12-,14-/m11111/s1
InChIKeyGNTMEBUBHFBWBU-RPBZMTPZSA-N
MW1914.85 g/mol
LogP-2.78
Rot. Bonds31

About CID 162033844

CID 162033844 (PubChem CID 162033844) has the molecular formula C78H129N13O25P5SSe and a molecular weight of 1914.85 g/mol.

Molecular Properties

Compound NameCID 162033844
PubChem CID162033844
Molecular FormulaC78H129N13O25P5SSe
Molecular Weight1914.85 g/mol
Exact Mass1914.68
IUPAC Name—
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)nc2[Se])[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27N2O6P.C16H25N2O6P.C15H26N3O5P.C15H26N3O4PS.C15H25N3O4PSe/c1-10(20)8-11-9-19(17(23)18-15(11)22)16-14(24-2)13(21)12(25-16)6-7-26(3,4)5;1-9(19)7-10-8-18(16(23)17-14(10)22)15-13(21)12(20)11(24-15)5-6-25(2,3)4;1-16-7-9-8-18(15(22)17-13(9)21)14-12(20)11(19)10(23-14)5-6-24(2,3)4;2*1-16-7-9-8-18(15(24)17-13(9)21)14-12(20)11(19)10(22-14)5-6-23(2,3)4/h9,12-14,16,21H,3,6-8H2,1-2,4-5H3,(H,18,22,23);8,11-13,15,20-21H,2,5-7H2,1,3-4H3,(H,17,22,23);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,22);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,24);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3/t12-,13-,14-,16-;11-,12-,13-,15-;3*10-,11-,12-,14-/m11111/s1
InChIKeyGNTMEBUBHFBWBU-RPBZMTPZSA-N
XLogP-2.78
TPSA544.94 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.85
LogP ≤ 5-2.78
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Related Compounds

bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one
CID 159217110
1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)
CID 158289109
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 160523487
N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
CID 122592739
N-[[1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 118682014
1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one
CID 118682036
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 90180791
bis(N-[[1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide);N-[[1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-N-methylacetamide;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(methylaminomethyl)pyrimidine-2,4-dione
CID 161089203
1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
CID 122592751
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 20596475
CID 87532071
CID 87532071

Frequently Asked Questions

What is the IUPAC name of CID 162033844?
The IUPAC name of CID 162033844 (CID 162033844) is not available.
What is the SMILES notation for CID 162033844?
The canonical SMILES for CID 162033844 is C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)nc2[Se])[C@H](O)[C@@H]1O.
What is the InChIKey of CID 162033844?
The InChIKey is GNTMEBUBHFBWBU-RPBZMTPZSA-N. The full InChI is InChI=1S/C17H27N2O6P.C16H25N2O6P.C15H26N3O5P.C15H26N3O4PS.C15H25N3O4PSe/c1-10(20)8-11-9-19(17(23)18-15(11)22)16-14(24-2)13(21)12(25-16)6-7-26(3,4)5;1-9(19)7-10-8-18(16(23)17-14(10)22)15-13(21)12(20)11(24-15)5-6-25(2,3)4;1-16-7-9-8-18(15(22)17-13(9)21)14-12(20)11(19)10(23-14)5-6-24(2,3)4;2*1-16-7-9-8-18(15(24)17-13(9)21)14-12(20)11(19)10(22-14)5-6-23(2,3)4/h9,12-14,16,21H,3,6-8H2,1-2,4-5H3,(H,18,22,23);8,11-13,15,20-21H,2,5-7H2,1,3-4H3,(H,17,22,23);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,22);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3,(H,17,21,24);8,10-12,14,16,19-20H,2,5-7H2,1,3-4H3/t12-,13-,14-,16-;11-,12-,13-,15-;3*10-,11-,12-,14-/m11111/s1.
What are the key properties of CID 162033844?
CID 162033844 has a molecular weight of 1914.85 g/mol, XLogP of -2.78, 31 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162033844 is sourced from PubChem (CID 162033844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).