(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C18H22N5O6P — CID 123144001

IUPAC(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILES[3H]POCC1OC(n2cc(C=CCNC(=O)/C=C/c3cnc[nH]3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C18H22N5O6P/c24-13-6-16(29-14(13)9-28-30)23-8-11(17(26)22-18(23)27)2-1-5-20-15(25)4-3-12-7-19-10-21-12/h1-4,7-8,10,13-14,16,24H,5-6,9,30H2,(H,19,21)(H,20,25)(H,22,26,27)/b2-1?,4-3+/i30T
InChIKeyFMLWHICPARFBTN-ZCJAFPMLSA-N
MW437.39 g/mol
LogP-0.44
Rot. Bonds9

About (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide

(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 123144001) has the molecular formula C18H22N5O6P and a molecular weight of 437.39 g/mol. Its IUPAC name is (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID123144001
Molecular FormulaC18H22N5O6P
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILES[3H]POCC1OC(n2cc(C=CCNC(=O)/C=C/c3cnc[nH]3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C18H22N5O6P/c24-13-6-16(29-14(13)9-28-30)23-8-11(17(26)22-18(23)27)2-1-5-20-15(25)4-3-12-7-19-10-21-12/h1-4,7-8,10,13-14,16,24H,5-6,9,30H2,(H,19,21)(H,20,25)(H,22,26,27)/b2-1?,4-3+/i30T
InChIKeyFMLWHICPARFBTN-ZCJAFPMLSA-N
XLogP-0.44
TPSA151.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 123144001) is (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide is [3H]POCC1OC(n2cc(C=CCNC(=O)/C=C/c3cnc[nH]3)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is FMLWHICPARFBTN-ZCJAFPMLSA-N. The full InChI is InChI=1S/C18H22N5O6P/c24-13-6-16(29-14(13)9-28-30)23-8-11(17(26)22-18(23)27)2-1-5-20-15(25)4-3-12-7-19-10-21-12/h1-4,7-8,10,13-14,16,24H,5-6,9,30H2,(H,19,21)(H,20,25)(H,22,26,27)/b2-1?,4-3+/i30T.
What are the key properties of (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 437.39 g/mol, XLogP of -0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 123144001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).