tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate

C20H29N5O7 — CID 59336550

IUPACtert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N
InChIInChI=1S/C20H29N5O7/c1-20(2,3)32-19(30)23-8-6-15(28)22-7-4-5-12-10-25(18(29)24-17(12)21)16-9-13(27)14(11-26)31-16/h10,13-14,16,26-27H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H2,21,24,29)
InChIKeyKYLFOCGHHWSRGJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP-1.15
Rot. Bonds6

About tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate (PubChem CID 59336550) has the molecular formula C20H29N5O7 and a molecular weight of 451.48 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
PubChem CID59336550
Molecular FormulaC20H29N5O7
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Nametert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N
InChIInChI=1S/C20H29N5O7/c1-20(2,3)32-19(30)23-8-6-15(28)22-7-4-5-12-10-25(18(29)24-17(12)21)16-9-13(27)14(11-26)31-16/h10,13-14,16,26-27H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H2,21,24,29)
InChIKeyKYLFOCGHHWSRGJ-UHFFFAOYSA-N
XLogP-1.15
TPSA178.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
CID 142195856
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10167999
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
6-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59336656
4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
CID 166497228
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate (CID 59336550) is tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N.
What is the InChIKey of tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate?
The InChIKey is KYLFOCGHHWSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O7/c1-20(2,3)32-19(30)23-8-6-15(28)22-7-4-5-12-10-25(18(29)24-17(12)21)16-9-13(27)14(11-26)31-16/h10,13-14,16,26-27H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H2,21,24,29).
What are the key properties of tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate has a molecular weight of 451.48 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 59336550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).