butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate

C17H29N4O7P — CID 71130842

IUPACbutyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate
SMILESCCCCOC(=O)[C@H](C)NPCO[C@@]1(C)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H29N4O7P/c1-4-5-8-26-15(24)10(2)20-29-9-27-17(3)13(23)12(22)14(28-17)21-7-6-11(18)19-16(21)25/h6-7,10,12-14,20,22-23,29H,4-5,8-9H2,1-3H3,(H2,18,19,25)/t10-,12+,13-,14+,17-/m0/s1
InChIKeyRVTYRTGZHSAHPQ-MGOJYEJUSA-N
MW432.41 g/mol
LogP-0.32
Rot. Bonds10

About butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate

butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate (PubChem CID 71130842) has the molecular formula C17H29N4O7P and a molecular weight of 432.41 g/mol. Its IUPAC name is butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate
PubChem CID71130842
Molecular FormulaC17H29N4O7P
Molecular Weight432.41 g/mol
Exact Mass432.18
IUPAC Namebutyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate
SMILESCCCCOC(=O)[C@H](C)NPCO[C@@]1(C)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H29N4O7P/c1-4-5-8-26-15(24)10(2)20-29-9-27-17(3)13(23)12(22)14(28-17)21-7-6-11(18)19-16(21)25/h6-7,10,12-14,20,22-23,29H,4-5,8-9H2,1-3H3,(H2,18,19,25)/t10-,12+,13-,14+,17-/m0/s1
InChIKeyRVTYRTGZHSAHPQ-MGOJYEJUSA-N
XLogP-0.32
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
CID 175678131
hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
CID 139331911
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
butyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 70799147
4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 68904508
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidin-2-one
CID 66725496
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 160719879
butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71229841
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate?
The IUPAC name of butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate (CID 71130842) is butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate?
The canonical SMILES for butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate is CCCCOC(=O)[C@H](C)NPCO[C@@]1(C)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate?
The InChIKey is RVTYRTGZHSAHPQ-MGOJYEJUSA-N. The full InChI is InChI=1S/C17H29N4O7P/c1-4-5-8-26-15(24)10(2)20-29-9-27-17(3)13(23)12(22)14(28-17)21-7-6-11(18)19-16(21)25/h6-7,10,12-14,20,22-23,29H,4-5,8-9H2,1-3H3,(H2,18,19,25)/t10-,12+,13-,14+,17-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate?
butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate has a molecular weight of 432.41 g/mol, XLogP of -0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethylphosphanylamino]propanoate is sourced from PubChem (CID 71130842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).