[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate

C27H41N6O11PS — CID 90963199

IUPAC[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOC1CC(n2cc(C=CC(=O)NCCCCCCNC(=O)CC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)OC1COP(=O)(O)OC
InChIInChI=1S/C27H41N6O11PS/c1-41-18-11-23(44-19(18)14-43-45(39,40)42-2)33-13-16(25(36)32-27(33)38)7-8-21(34)28-9-5-3-4-6-10-29-22(35)12-20-24-17(15-46-20)30-26(37)31-24/h7-8,13,17-20,23-24H,3-6,9-12,14-15H2,1-2H3,(H,28,34)(H,29,35)(H,39,40)(H2,30,31,37)(H,32,36,38)
InChIKeyBBMWDCRUXMLBKZ-UHFFFAOYSA-N
MW688.70 g/mol
LogP-0.04
Rot. Bonds17

About [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate

[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 90963199) has the molecular formula C27H41N6O11PS and a molecular weight of 688.70 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID90963199
Molecular FormulaC27H41N6O11PS
Molecular Weight688.70 g/mol
Exact Mass688.23
IUPAC Name[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOC1CC(n2cc(C=CC(=O)NCCCCCCNC(=O)CC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)OC1COP(=O)(O)OC
InChIInChI=1S/C27H41N6O11PS/c1-41-18-11-23(44-19(18)14-43-45(39,40)42-2)33-13-16(25(36)32-27(33)38)7-8-21(34)28-9-5-3-4-6-10-29-22(35)12-20-24-17(15-46-20)30-26(37)31-24/h7-8,13,17-20,23-24H,3-6,9-12,14-15H2,1-2H3,(H,28,34)(H,29,35)(H,39,40)(H2,30,31,37)(H,32,36,38)
InChIKeyBBMWDCRUXMLBKZ-UHFFFAOYSA-N
XLogP-0.04
TPSA228.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 159259314
[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 59274358
(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 140963987
[(2R,3R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243751
[(2R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243159
[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 88946939
cyclopentane;[5-[5-[(E)-3-[6-(cyclopentanecarbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;iron
CID 162294503
(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
[[(2S,5R)-5-[2,4-dioxo-5-[(E)-3-[4-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101220273
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 147088455
[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 130245063
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 90963199) is [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate is COC1CC(n2cc(C=CC(=O)NCCCCCCNC(=O)CC3SCC4NC(=O)NC43)c(=O)[nH]c2=O)OC1COP(=O)(O)OC.
What is the InChIKey of [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is BBMWDCRUXMLBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N6O11PS/c1-41-18-11-23(44-19(18)14-43-45(39,40)42-2)33-13-16(25(36)32-27(33)38)7-8-21(34)28-9-5-3-4-6-10-29-22(35)12-20-24-17(15-46-20)30-26(37)31-24/h7-8,13,17-20,23-24H,3-6,9-12,14-15H2,1-2H3,(H,28,34)(H,29,35)(H,39,40)(H2,30,31,37)(H,32,36,38).
What are the key properties of [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?
[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 688.70 g/mol, XLogP of -0.04, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 90963199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).