butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate

C19H32N5O4P — CID 143737136

IUPACbutyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate
SMILESCCCCOC(=O)CNP(/C=C/C1CCC(n2ccc(N)nc2=O)O1)NC(C)C
InChIInChI=1S/C19H32N5O4P/c1-4-5-11-27-18(25)13-21-29(23-14(2)3)12-9-15-6-7-17(28-15)24-10-8-16(20)22-19(24)26/h8-10,12,14-15,17,21,23H,4-7,11,13H2,1-3H3,(H2,20,22,26)/b12-9+
InChIKeyDXVROJLSQWMSRO-FMIVXFBMSA-N
MW425.47 g/mol
LogP2.26
Rot. Bonds11

About butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate

butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate (PubChem CID 143737136) has the molecular formula C19H32N5O4P and a molecular weight of 425.47 g/mol. Its IUPAC name is butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate
PubChem CID143737136
Molecular FormulaC19H32N5O4P
Molecular Weight425.47 g/mol
Exact Mass425.22
IUPAC Namebutyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate
SMILESCCCCOC(=O)CNP(/C=C/C1CCC(n2ccc(N)nc2=O)O1)NC(C)C
InChIInChI=1S/C19H32N5O4P/c1-4-5-11-27-18(25)13-21-29(23-14(2)3)12-9-15-6-7-17(28-15)24-10-8-16(20)22-19(24)26/h8-10,12,14-15,17,21,23H,4-7,11,13H2,1-3H3,(H2,20,22,26)/b12-9+
InChIKeyDXVROJLSQWMSRO-FMIVXFBMSA-N
XLogP2.26
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-amino-1-[(2R,5S)-5-[2-[di(propan-2-yl)amino]acetyl]oxolan-2-yl]pyrimidin-2-one
CID 54466915
4-amino-1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidin-2-one
CID 23261046
4-amino-1-[(2R,5S)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 124518306
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 91368012
4-amino-1-[(2R,5S)-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 166811766
butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 174084633

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate?
The IUPAC name of butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate (CID 143737136) is butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate.
What is the SMILES notation for butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate?
The canonical SMILES for butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate is CCCCOC(=O)CNP(/C=C/C1CCC(n2ccc(N)nc2=O)O1)NC(C)C.
What is the InChIKey of butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate?
The InChIKey is DXVROJLSQWMSRO-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H32N5O4P/c1-4-5-11-27-18(25)13-21-29(23-14(2)3)12-9-15-6-7-17(28-15)24-10-8-16(20)22-19(24)26/h8-10,12,14-15,17,21,23H,4-7,11,13H2,1-3H3,(H2,20,22,26)/b12-9+.
What are the key properties of butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate?
butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate has a molecular weight of 425.47 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[[(E)-2-[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-(propan-2-ylamino)phosphanyl]amino]acetate is sourced from PubChem (CID 143737136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).